3-(3-bromo-4-fluorophenyl)-1-ethylpyrazole-4-carboxylic acid

C12H10BrFN2O2 — CID 62913906

IUPAC3-(3-bromo-4-fluorophenyl)-1-ethylpyrazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)c(-c2ccc(F)c(Br)c2)n1
InChIInChI=1S/C12H10BrFN2O2/c1-2-16-6-8(12(17)18)11(15-16)7-3-4-10(14)9(13)5-7/h3-6H,2H2,1H3,(H,17,18)
InChIKeyQCNRTCYZJGMFEE-UHFFFAOYSA-N
MW313.13 g/mol
LogP3.17
Rot. Bonds3

About 3-(3-bromo-4-fluorophenyl)-1-ethylpyrazole-4-carboxylic acid

3-(3-bromo-4-fluorophenyl)-1-ethylpyrazole-4-carboxylic acid (PubChem CID 62913906) has the molecular formula C12H10BrFN2O2 and a molecular weight of 313.13 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-1-ethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-1-ethylpyrazole-4-carboxylic acid
PubChem CID62913906
Molecular FormulaC12H10BrFN2O2
Molecular Weight313.13 g/mol
Exact Mass311.99
IUPAC Name3-(3-bromo-4-fluorophenyl)-1-ethylpyrazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)c(-c2ccc(F)c(Br)c2)n1
InChIInChI=1S/C12H10BrFN2O2/c1-2-16-6-8(12(17)18)11(15-16)7-3-4-10(14)9(13)5-7/h3-6H,2H2,1H3,(H,17,18)
InChIKeyQCNRTCYZJGMFEE-UHFFFAOYSA-N
XLogP3.17
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-3-(3-methylphenyl)pyrazole-4-carboxylic acid
CID 20848730
3-(3,4-difluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
CID 43328623
3-(2-bromophenyl)-1-ethylpyrazole-4-carboxylic acid
CID 20848732
3-[4-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid
CID 61266470
3-(4-fluorophenyl)-1-propylpyrazole-4-carboxylic acid
CID 61266506
1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 20848754
3-phenyl-1-propylpyrazole-4-carboxylic acid
CID 61266498
4-(3-bromo-4-fluorophenyl)thiophene-3-carboxylic acid
CID 83234334
3-(4-bromo-2-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
CID 82970535
3-(4-fluoro-3-methylphenyl)-1-propan-2-ylpyrazole-4-carboxylic acid
CID 116864179
1-ethyl-3-(2-methoxyphenyl)pyrazole-4-carboxylic acid
CID 20848740
1-propyl-3-(4-propylphenyl)pyrazole-4-carboxylic acid
CID 61266693

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-1-ethylpyrazole-4-carboxylic acid?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-1-ethylpyrazole-4-carboxylic acid (CID 62913906) is 3-(3-bromo-4-fluorophenyl)-1-ethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-1-ethylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-1-ethylpyrazole-4-carboxylic acid is CCn1cc(C(=O)O)c(-c2ccc(F)c(Br)c2)n1.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-1-ethylpyrazole-4-carboxylic acid?
The InChIKey is QCNRTCYZJGMFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2/c1-2-16-6-8(12(17)18)11(15-16)7-3-4-10(14)9(13)5-7/h3-6H,2H2,1H3,(H,17,18).
What are the key properties of 3-(3-bromo-4-fluorophenyl)-1-ethylpyrazole-4-carboxylic acid?
3-(3-bromo-4-fluorophenyl)-1-ethylpyrazole-4-carboxylic acid has a molecular weight of 313.13 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-1-ethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 62913906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).