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

C12H11ClN2O2 — CID 14747589

IUPAC5-[(4-chlorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN2O2/c1-15-11(10(7-14-15)12(16)17)6-8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyLEBBYJBLADWPBU-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.36
Rot. Bonds3

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

5-[(4-chlorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 14747589) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID14747589
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name5-[(4-chlorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN2O2/c1-15-11(10(7-14-15)12(16)17)6-8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyLEBBYJBLADWPBU-UHFFFAOYSA-N
XLogP2.36
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-chlorophenyl)methylsulfonylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 114790046
1-methyl-5-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid
CID 166202894
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
5-[(5-chloro-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630778
5-(aminomethyl)-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 75468759
1,5-dibenzylpyrazole-4-carboxylic acid
CID 121436106
5-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116632557
5-[(4-chloro-2-iodoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 107635370
5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 107230995
5-benzyl-1-methyl-N-[(6-oxo-1H-pyridin-3-yl)methyl]pyrazole-4-carboxamide
CID 166233967
N-[(1R)-3-amino-1-(2-chlorophenyl)-3-oxopropyl]-5-benzyl-1-methylpyrazole-4-carboxamide
CID 166216619
4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-5-yl]methyl]benzoic acid
CID 174536230

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid (CID 14747589) is 5-[(4-chlorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1Cc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is LEBBYJBLADWPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-15-11(10(7-14-15)12(16)17)6-8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3,(H,16,17).
What are the key properties of 5-[(4-chlorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(4-chlorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 250.69 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 14747589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).