Pentafluorophenyl 4-(1-methyl-1H-pyrazol-3-yl)benzoate

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CAS
915707-42-5
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Purity
96%
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Catalog Number

ACM915707425

Product Name

Pentafluorophenyl 4-(1-methyl-1H-pyrazol-3-yl)benzoate

Structure

Structure

CAS

915707-42-5

Category

Heterocyclic Organic Compound

Synonyms

Pentafluorophenyl 4-(1-methyl-1H-pyrazol-3-yl)benzoate

IUPAC Name

(2,3,4,5,6-pentafluorophenyl) 4-(1-methylpyrazol-3-yl)benzoate

Molecular Weight

368.2576

Molecular Formula

C₁₇H₉F₅N₂O₂

Canonical SMILES

CN1C=CC(=N1)C2=CC=C(C=C2)C(=O)OC3=C(C(=C(C(=C3F)F)F)F)F

InChI Key

LGHZGIHYFYLEAC-UHFFFAOYSA-N

Melting Point

122.5ºC

Exact Mass

368.05800

H-Bond Acceptor

8

H-Bond Donor

0

MSDS

COA

Spec Sheet

Download Spec Sheet

What is the molecular formula of Pentafluorophenyl 4-(1-methyl-1H-pyrazol-3-yl)benzoate?

Molecular formula: C17H9F5N2O2

What is the molecular weight of Pentafluorophenyl 4-(1-methyl-1H-pyrazol-3-yl)benzoate?

Molecular weight: 368.26 g/mol

When was Pentafluorophenyl 4-(1-methyl-1H-pyrazol-3-yl)benzoate created in PubChem?

Created: 2008-02-29

What is the IUPAC name of Pentafluorophenyl 4-(1-methyl-1H-pyrazol-3-yl)benzoate?

IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 4-(1-methylpyrazol-3-yl)benzoate

What is the InChI of Pentafluorophenyl 4-(1-methyl-1H-pyrazol-3-yl)benzoate?

InChI: InChI=1S/C17H9F5N2O2/c1-24-7-6-10(23-24)8-2-4-9(5-3-8)17(25)26-16-14(21)12(19)11(18)13(20)15(16)22/h2-7H,1H3

How many hydrogen bond acceptors does Pentafluorophenyl 4-(1-methyl-1H-pyrazol-3-yl)benzoate have?

Hydrogen bond acceptor count: 8

What is the topological polar surface area of Pentafluorophenyl 4-(1-methyl-1H-pyrazol-3-yl)benzoate?

Topological polar surface area: 44.1 Å²

Is Pentafluorophenyl 4-(1-methyl-1H-pyrazol-3-yl)benzoate a canonicalized compound?

Compound Is Canonicalized: Yes

How many rotatable bonds does Pentafluorophenyl 4-(1-methyl-1H-pyrazol-3-yl)benzoate have?

Rotatable bond count: 4

What is the InChIKey of Pentafluorophenyl 4-(1-methyl-1H-pyrazol-3-yl)benzoate?

InChIKey: LGHZGIHYFYLEAC-UHFFFAOYSA-N

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