1-benzylpyrazole-4-carboxylic acid

C11H10N2O2 — CID 6483876

IUPAC1-benzylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C11H10N2O2/c14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,14,15)
InChIKeyKGDOHXYALMXHLF-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.63
Rot. Bonds3

About 1-benzylpyrazole-4-carboxylic acid

1-benzylpyrazole-4-carboxylic acid (PubChem CID 6483876) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 1-benzylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-benzylpyrazole-4-carboxylic acid
PubChem CID6483876
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name1-benzylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C11H10N2O2/c14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,14,15)
InChIKeyKGDOHXYALMXHLF-UHFFFAOYSA-N
XLogP1.63
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenyl-1H-pyrazole-4-carboxylic acid
CID 121026
1-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid
CID 3159617
1-benzyl-3-methyl-1H-pyrazole-4-carboxylic acid
CID 542800
1-Benzyl-1H-pyrazole-4-carbaldehyde
CID 6484676
1-(3-Cyanophenyl)-1H-pyrazole-4-carboxylic acid
CID 43542927
1-benzyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 28557165
1-(2-Carboxyethyl)-3-phenylpyrazole-4-carboxylic acid
CID 2345078
1-(2-Fluorophenyl)-1H-pyrazole-4-carboxylic acid
CID 24710786
1-(3-(Trifluoromethyl)phenyl)-1H-pyrazole-4-carboxylic acid
CID 14994499
(2E)-3-(1-benzyl-1H-pyrazol-4-yl)acrylic acid
CID 5324833
5-fluoro-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 2774738
5-amino-1-benzyl-1H-pyrazole-4-carboxylic acid
CID 4739107

Frequently Asked Questions

What is the IUPAC name of 1-benzylpyrazole-4-carboxylic acid?
The IUPAC name of 1-benzylpyrazole-4-carboxylic acid (CID 6483876) is 1-benzylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-benzylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-benzylpyrazole-4-carboxylic acid is O=C(O)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of 1-benzylpyrazole-4-carboxylic acid?
The InChIKey is KGDOHXYALMXHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,14,15).
What are the key properties of 1-benzylpyrazole-4-carboxylic acid?
1-benzylpyrazole-4-carboxylic acid has a molecular weight of 202.21 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyrazole-4-carboxylic acid is sourced from PubChem (CID 6483876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).