2-[(4-chlorophenyl)methyl]pyrazole-3-carboxylic acid

C11H9ClN2O2 — CID 60780144

IUPAC2-[(4-chlorophenyl)methyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C11H9ClN2O2/c12-9-3-1-8(2-4-9)7-14-10(11(15)16)5-6-13-14/h1-6H,7H2,(H,15,16)
InChIKeyDGCCYHSCHOMCFF-UHFFFAOYSA-N
MW236.66 g/mol
LogP2.28
Rot. Bonds3

About 2-[(4-chlorophenyl)methyl]pyrazole-3-carboxylic acid

2-[(4-chlorophenyl)methyl]pyrazole-3-carboxylic acid (PubChem CID 60780144) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]pyrazole-3-carboxylic acid
PubChem CID60780144
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name2-[(4-chlorophenyl)methyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C11H9ClN2O2/c12-9-3-1-8(2-4-9)7-14-10(11(15)16)5-6-13-14/h1-6H,7H2,(H,15,16)
InChIKeyDGCCYHSCHOMCFF-UHFFFAOYSA-N
XLogP2.28
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-benzylpyrazol-3-yl)-2-oxoacetic acid
CID 83391417
2-(carboxymethyl)pyrazole-3-carboxylic acid
CID 19485803
2-(thiophen-2-ylmethyl)pyrazole-3-carboxylic acid
CID 60780076
2-(2-carboxyethyl)pyrazole-3-carboxylic acid
CID 19494074
2-propylpyrazole-3-carboxylic acid
CID 7017775
2-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 19619900
1-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]propan-1-one
CID 174471128
1-[(4-chlorophenyl)methyl]tetrazole-5-carboxylic acid
CID 23354570
2-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485570
2-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid
CID 50896725
2-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylic acid
CID 175703524
2-(3-phenylpropyl)pyrazole-3-carboxylic acid
CID 60780145

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl]pyrazole-3-carboxylic acid (CID 60780144) is 2-[(4-chlorophenyl)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]pyrazole-3-carboxylic acid is O=C(O)c1ccnn1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]pyrazole-3-carboxylic acid?
The InChIKey is DGCCYHSCHOMCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c12-9-3-1-8(2-4-9)7-14-10(11(15)16)5-6-13-14/h1-6H,7H2,(H,15,16).
What are the key properties of 2-[(4-chlorophenyl)methyl]pyrazole-3-carboxylic acid?
2-[(4-chlorophenyl)methyl]pyrazole-3-carboxylic acid has a molecular weight of 236.66 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 60780144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).