3-(3-chloro-5-ethyl-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid

C12H10ClFN2O2 — CID 117425059

IUPAC3-(3-chloro-5-ethyl-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
SMILESCCc1cc(-c2cc(C(=O)O)[nH]n2)cc(Cl)c1F
InChIInChI=1S/C12H10ClFN2O2/c1-2-6-3-7(4-8(13)11(6)14)9-5-10(12(17)18)16-15-9/h3-5H,2H2,1H3,(H,15,16)(H,17,18)
InChIKeyBQRBACSFPPNQNR-UHFFFAOYSA-N
MW268.68 g/mol
LogP3.13
Rot. Bonds3

About 3-(3-chloro-5-ethyl-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid

3-(3-chloro-5-ethyl-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117425059) has the molecular formula C12H10ClFN2O2 and a molecular weight of 268.68 g/mol. Its IUPAC name is 3-(3-chloro-5-ethyl-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-chloro-5-ethyl-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117425059
Molecular FormulaC12H10ClFN2O2
Molecular Weight268.68 g/mol
Exact Mass268.04
IUPAC Name3-(3-chloro-5-ethyl-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
SMILESCCc1cc(-c2cc(C(=O)O)[nH]n2)cc(Cl)c1F
InChIInChI=1S/C12H10ClFN2O2/c1-2-6-3-7(4-8(13)11(6)14)9-5-10(12(17)18)16-15-9/h3-5H,2H2,1H3,(H,15,16)(H,17,18)
InChIKeyBQRBACSFPPNQNR-UHFFFAOYSA-N
XLogP3.13
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.68
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromo-5-ethyl-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117498031
3-(3,6-dichloro-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117439401
3-(2-chloro-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 64592198
3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136932431
3-(3,5-difluoro-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117486912
3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 117449674
3-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117458093
3-(3,4-difluoro-5-methoxycarbonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117453271
3-(4-fluoro-3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117378382
3-(4-chloro-2,6-difluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117400123
3-[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxylic acid
CID 68632314
3-(3-amino-4-chlorophenyl)-1H-pyrazole-5-carboxylic acid
CID 115111306

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-ethyl-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(3-chloro-5-ethyl-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid (CID 117425059) is 3-(3-chloro-5-ethyl-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-chloro-5-ethyl-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3-chloro-5-ethyl-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid is CCc1cc(-c2cc(C(=O)O)[nH]n2)cc(Cl)c1F.
What is the InChIKey of 3-(3-chloro-5-ethyl-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is BQRBACSFPPNQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O2/c1-2-6-3-7(4-8(13)11(6)14)9-5-10(12(17)18)16-15-9/h3-5H,2H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-(3-chloro-5-ethyl-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid?
3-(3-chloro-5-ethyl-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 268.68 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-ethyl-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117425059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).