1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid

C11H8ClFN2O2 — CID 103038432

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(Cc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C11H8ClFN2O2/c12-8-5-7(1-2-9(8)13)6-15-4-3-10(14-15)11(16)17/h1-5H,6H2,(H,16,17)
InChIKeyYMTSSCVANRGBKD-UHFFFAOYSA-N
MW254.65 g/mol
LogP2.42
Rot. Bonds3

About 1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid

1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid (PubChem CID 103038432) has the molecular formula C11H8ClFN2O2 and a molecular weight of 254.65 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
PubChem CID103038432
Molecular FormulaC11H8ClFN2O2
Molecular Weight254.65 g/mol
Exact Mass254.03
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(Cc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C11H8ClFN2O2/c12-8-5-7(1-2-9(8)13)6-15-4-3-10(14-15)11(16)17/h1-5H,6H2,(H,16,17)
InChIKeyYMTSSCVANRGBKD-UHFFFAOYSA-N
XLogP2.42
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.65
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 7017307
1-[(3-chloro-4-fluorophenyl)methyl]-3-iodopyrazole
CID 103042247
1-[3-[[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470701
1-[3-[[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470745
1-[(3-chloro-4-fluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid
CID 103038423
1-[(3-chloro-4-fluorophenyl)methyl]azetidine
CID 126990716
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19268791
3-[3-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506486
1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 114012415
1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502206
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19262280
(3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 134706937

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid (CID 103038432) is 1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(Cc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid?
The InChIKey is YMTSSCVANRGBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O2/c12-8-5-7(1-2-9(8)13)6-15-4-3-10(14-15)11(16)17/h1-5H,6H2,(H,16,17).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid?
1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid has a molecular weight of 254.65 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 103038432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).