4-(1H-Pyrazol-4-yl)benzoic acid

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Catalog Number
ACM1017794476-3
Product Name
4-(1H-Pyrazol-4-yl)benzoic acid
CAS
1017794-47-6
Category
Heterocyclic Organic Compound
Synonyms
4-Pyrazol-4-ylbenzoic acid
IUPAC Name
4-(1H-pyrazol-4-yl)benzoic acid
Molecular Weight
188.18
Molecular Formula
C10H8N2O2
Canonical SMILES
C1=CC(=CC=C1C2=CNN=C2)C(=O)O
InChI
InChI=1S/C10H8N2O2/c13-10(14)8-3-1-7(2-4-8)9-5-11-12-6-9/h1-6H,(H,11,12)(H,13,14)
InChI Key
ZGICHEMKLPXWPZ-UHFFFAOYSA-N
Appearance
White solid
Complexity
212
CompoundIs Canonicalized
Yes
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Exact Mass
188.058577502g/mol
Formal Charge
0
H-Bond Acceptor
3
H-Bond Donor
2
Heavy Atom Count
14
Hydrogen Bond Acceptor Count
3
Hydrogen Bond Donor Count
2
Isotope Atom Count
0
Monoisotopic Mass
188.058577502g/mol
Rotatable Bond Count
2
Topological Polar Surface Area
66Ų
Undefined Atom Stereocenter Count
0
Undefined Bond Stereocenter Count
0
XLogP3
1.4
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