1-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxylic acid

C14H12N4O2 — CID 43565278

IUPAC1-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2cnn(-c3ccccc3)c2)c1
InChIInChI=1S/C14H12N4O2/c19-14(20)12-7-15-17(10-12)8-11-6-16-18(9-11)13-4-2-1-3-5-13/h1-7,9-10H,8H2,(H,19,20)
InChIKeyRQVFIEQDWLPLDQ-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.82
Rot. Bonds4

About 1-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxylic acid

1-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxylic acid (PubChem CID 43565278) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 1-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxylic acid
PubChem CID43565278
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name1-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2cnn(-c3ccccc3)c2)c1
InChIInChI=1S/C14H12N4O2/c19-14(20)12-7-15-17(10-12)8-11-6-16-18(9-11)13-4-2-1-3-5-13/h1-7,9-10H,8H2,(H,19,20)
InChIKeyRQVFIEQDWLPLDQ-UHFFFAOYSA-N
XLogP1.82
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetic acid
CID 119135361
1-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid
CID 43565330
1-[(4-iodophenyl)methyl]pyrazole-4-carboxylic acid
CID 65477016
methyl 2-[3-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propanoylamino]acetate
CID 71931745
methyl 2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]acetate
CID 47141661
2-oxo-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 16787671
1-[[1-(3,3,3-trifluoro-2,2-dihydroxypropyl)pyrazol-4-yl]methyl]pyrazole-4-carboxylic acid
CID 166738244
4-[3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]propyl]benzoic acid
CID 84589243
1-(4-ethylphenyl)pyrazole-4-carboxylic acid
CID 82365536
N-[2-[1-[(1-phenylpyrazol-4-yl)methyl]triazol-4-yl]propan-2-yl]acetamide
CID 167860304
1-[1-[(1-phenylpyrazol-4-yl)methyl]pyrrol-2-yl]ethanone
CID 79107228
1-(4-benzylpiperazin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone
CID 16620987

Frequently Asked Questions

What is the IUPAC name of 1-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxylic acid (CID 43565278) is 1-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(Cc2cnn(-c3ccccc3)c2)c1.
What is the InChIKey of 1-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxylic acid?
The InChIKey is RQVFIEQDWLPLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c19-14(20)12-7-15-17(10-12)8-11-6-16-18(9-11)13-4-2-1-3-5-13/h1-7,9-10H,8H2,(H,19,20).
What are the key properties of 1-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxylic acid?
1-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxylic acid has a molecular weight of 268.28 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 43565278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).