3-[2-(2-chlorophenyl)ethyl]-5-methyl-1H-pyrazole-4-carboxylic acid

C13H13ClN2O2 — CID 54850467

IUPAC3-[2-(2-chlorophenyl)ethyl]-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(CCc2ccccc2Cl)c1C(=O)O
InChIInChI=1S/C13H13ClN2O2/c1-8-12(13(17)18)11(16-15-8)7-6-9-4-2-3-5-10(9)14/h2-5H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyIQBYRTQYCDFBIN-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.85
Rot. Bonds4

About 3-[2-(2-chlorophenyl)ethyl]-5-methyl-1H-pyrazole-4-carboxylic acid

3-[2-(2-chlorophenyl)ethyl]-5-methyl-1H-pyrazole-4-carboxylic acid (PubChem CID 54850467) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 3-[2-(2-chlorophenyl)ethyl]-5-methyl-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-chlorophenyl)ethyl]-5-methyl-1H-pyrazole-4-carboxylic acid
PubChem CID54850467
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name3-[2-(2-chlorophenyl)ethyl]-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(CCc2ccccc2Cl)c1C(=O)O
InChIInChI=1S/C13H13ClN2O2/c1-8-12(13(17)18)11(16-15-8)7-6-9-4-2-3-5-10(9)14/h2-5H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyIQBYRTQYCDFBIN-UHFFFAOYSA-N
XLogP2.85
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(2-chlorophenyl)ethyl]benzoic acid
CID 70516593
3-(2,2-dimethylpropyl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 82377943
5-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxylic acid
CID 103115040
1-(2-chlorophenyl)-4-methylpentan-3-one
CID 43370393
4-[[2-(2-chlorophenyl)acetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82881248
4-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole
CID 121012476
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
3-(2,6-diethylanilino)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 19847535
2-(2-chlorophenyl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]ethanone
CID 90506507
16-(2-chlorophenyl)hexadecanoic acid
CID 174356057
1-[(2-chlorophenyl)methyl]-5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-1,2,4-triazole
CID 131943362
1-chloro-2-(2-phenylethyl)benzene
CID 21495838

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenyl)ethyl]-5-methyl-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 3-[2-(2-chlorophenyl)ethyl]-5-methyl-1H-pyrazole-4-carboxylic acid (CID 54850467) is 3-[2-(2-chlorophenyl)ethyl]-5-methyl-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[2-(2-chlorophenyl)ethyl]-5-methyl-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 3-[2-(2-chlorophenyl)ethyl]-5-methyl-1H-pyrazole-4-carboxylic acid is Cc1[nH]nc(CCc2ccccc2Cl)c1C(=O)O.
What is the InChIKey of 3-[2-(2-chlorophenyl)ethyl]-5-methyl-1H-pyrazole-4-carboxylic acid?
The InChIKey is IQBYRTQYCDFBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-8-12(13(17)18)11(16-15-8)7-6-9-4-2-3-5-10(9)14/h2-5H,6-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[2-(2-chlorophenyl)ethyl]-5-methyl-1H-pyrazole-4-carboxylic acid?
3-[2-(2-chlorophenyl)ethyl]-5-methyl-1H-pyrazole-4-carboxylic acid has a molecular weight of 264.71 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenyl)ethyl]-5-methyl-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 54850467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).