5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylic acid

C11H9ClN2O2 — CID 75360702

IUPAC5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1Cc1ccc(Cl)cc1
InChIInChI=1S/C11H9ClN2O2/c12-8-3-1-7(2-4-8)5-10-9(11(15)16)6-13-14-10/h1-4,6H,5H2,(H,13,14)(H,15,16)
InChIKeyLGIUKEWOMBHYQP-UHFFFAOYSA-N
MW236.66 g/mol
LogP2.35
Rot. Bonds3

About 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylic acid

5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylic acid (PubChem CID 75360702) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylic acid
PubChem CID75360702
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1Cc1ccc(Cl)cc1
InChIInChI=1S/C11H9ClN2O2/c12-8-3-1-7(2-4-8)5-10-9(11(15)16)6-13-14-10/h1-4,6H,5H2,(H,13,14)(H,15,16)
InChIKeyLGIUKEWOMBHYQP-UHFFFAOYSA-N
XLogP2.35
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxylic acid
CID 75360707
ethyl 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylate
CID 75360673
5-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbonyl chloride
CID 174611062
5-(carboxymethyl)-1H-pyrazole-4-carboxylic acid
CID 82598112
5-[(4-chlorophenyl)methyl]-1H-imidazole-2-carboxylic acid
CID 96594233
5-[(4-chlorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 14747589
5-(1-benzofuran-2-ylmethyl)-1H-pyrazole-4-carboxylic acid
CID 82377950
5-[(2-methylpropan-2-yl)oxymethyl]-1H-pyrazole-4-carboxylic acid
CID 22477715
3-[(4-chlorophenyl)methyl]benzoic acid
CID 116927110
1H-pyrazole-4,5-dicarboxylic acid
CID 3998064
2-aminooxy-5-[(4-chlorophenyl)methyl]benzoic acid
CID 90988017
5-[(2-bromophenoxy)methyl]-1H-pyrazole-4-carboxylic acid
CID 117217765

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylic acid (CID 75360702) is 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylic acid is O=C(O)c1cn[nH]c1Cc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylic acid?
The InChIKey is LGIUKEWOMBHYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c12-8-3-1-7(2-4-8)5-10-9(11(15)16)6-13-14-10/h1-4,6H,5H2,(H,13,14)(H,15,16).
What are the key properties of 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylic acid?
5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylic acid has a molecular weight of 236.66 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 75360702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).