2-(1-benzylpyrazol-4-yl)acetic acid

C12H12N2O2 — CID 69011924

IUPAC2-(1-benzylpyrazol-4-yl)acetic acid
SMILESO=C(O)Cc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C12H12N2O2/c15-12(16)6-11-7-13-14(9-11)8-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,15,16)
InChIKeyPEADHPPLQIYZAF-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.56
Rot. Bonds4

About 2-(1-benzylpyrazol-4-yl)acetic acid

2-(1-benzylpyrazol-4-yl)acetic acid (PubChem CID 69011924) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-(1-benzylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(1-benzylpyrazol-4-yl)acetic acid
PubChem CID69011924
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-(1-benzylpyrazol-4-yl)acetic acid
SMILESO=C(O)Cc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C12H12N2O2/c15-12(16)6-11-7-13-14(9-11)8-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,15,16)
InChIKeyPEADHPPLQIYZAF-UHFFFAOYSA-N
XLogP1.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Benzyl-1H-pyrazole-4-carboxylic acid
CID 6483876
3-(1-phenyl-1H-pyrazol-4-yl)propanoic acid
CID 7131733
1-benzyl-1H-pyrazole-3-carboxylic acid
CID 22143978
(1-Benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-acetic acid
CID 1080743
Benzeneacetic acid, 4-(1H-pyrazol-1-ylmethyl)-
CID 10262749
(2E)-3-(1-benzyl-1H-pyrazol-4-yl)acrylic acid
CID 5324833
2-(4-(1H-pyrazol-1-yl)phenyl)acetic acid
CID 12094244
2-phenyl-2-(1H-pyrazol-1-yl)acetic acid
CID 13047015
2-(1-phenyl-1H-pyrazol-4-yl)acetic acid
CID 16227746
1-((4-methylphenyl)methyl)-1H-pyrazole-4-carboxylic acid
CID 19620032
2-(4-phenyl-1H-pyrazol-1-yl)acetic acid
CID 62770435
9-(4-Phenyl-pyrazol-1-yl)-nonanoic acid
CID 15725731

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-(1-benzylpyrazol-4-yl)acetic acid (CID 69011924) is 2-(1-benzylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(1-benzylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(1-benzylpyrazol-4-yl)acetic acid is O=C(O)Cc1cnn(Cc2ccccc2)c1.
What is the InChIKey of 2-(1-benzylpyrazol-4-yl)acetic acid?
The InChIKey is PEADHPPLQIYZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c15-12(16)6-11-7-13-14(9-11)8-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,15,16).
What are the key properties of 2-(1-benzylpyrazol-4-yl)acetic acid?
2-(1-benzylpyrazol-4-yl)acetic acid has a molecular weight of 216.24 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 69011924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).