1H-Pyrazole-4-carbonitrile,5-amino-1-(phenylmethyl)-

CAS
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CAS
91091-13-3
Size
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Purity
96%
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Catalog Number

ACM91091133

Product Name

1H-Pyrazole-4-carbonitrile,5-amino-1-(phenylmethyl)-

Structure

Structure

CAS

91091-13-3

Category

Heterocyclic Organic Compound

Synonyms

5-AMINO-1- BENZYL-1H-PYRAZOLE-4-CARBONITRILE

IUPAC Name

5-amino-1-benzylpyrazole-4-carbonitrile

Molecular Weight

198.22

Molecular Formula

C₁₁H₁₀N₄

Canonical SMILES

C1=CC=C(C=C1)CN2C(=C(C=N2)C#N)N

InChI Key

GAVXFBPVQOBHDS-UHFFFAOYSA-N

Boiling Point

444.421ºC at 760 mmHg

Flash Point

222.578ºC

Density

1.226g/cm³

Exact Mass

198.09100

H-Bond Acceptor

3

H-Bond Donor

1

MSDS

COA

Spec Sheet

Download Spec Sheet

What is the molecular formula of the compound?

The molecular formula of the compound is C11H10N4.

What is the molecular weight of the compound?

The molecular weight of the compound is 198.22 g/mol.

What is the IUPAC name of the compound?

The IUPAC name of the compound is 5-amino-1-benzylpyrazole-4-carbonitrile.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C11H10N4/c12-6-10-7-14-15(11(10)13)8-9-4-2-1-3-5-9/h1-5,7H,8,13H2.

What is the InChIKey of the compound?

The InChIKey of the compound is GAVXFBPVQOBHDS-UHFFFAOYSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is C1=CC=C(C=C1)CN2C(=C(C=N2)C#N)N.

What is the CAS number of the compound?

The CAS number of the compound is 91091-13-3.

What is the EC number of the compound?

The EC number of the compound is 849-797-4.

What is the ChEMBL ID of the compound?

The ChEMBL ID of the compound is CHEMBL1406925.

Is the compound canonicalized?

Yes, the compound is canonicalized according to PubChem.

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