3-(3-bromo-5-ethyl-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid

C12H10BrFN2O2 — CID 117498031

IUPAC3-(3-bromo-5-ethyl-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
SMILESCCc1cc(Br)c(F)c(-c2cc(C(=O)O)[nH]n2)c1
InChIInChI=1S/C12H10BrFN2O2/c1-2-6-3-7(11(14)8(13)4-6)9-5-10(12(17)18)16-15-9/h3-5H,2H2,1H3,(H,15,16)(H,17,18)
InChIKeySLJMJRAXXAJAPT-UHFFFAOYSA-N
MW313.13 g/mol
LogP3.24
Rot. Bonds3

About 3-(3-bromo-5-ethyl-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid

3-(3-bromo-5-ethyl-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117498031) has the molecular formula C12H10BrFN2O2 and a molecular weight of 313.13 g/mol. Its IUPAC name is 3-(3-bromo-5-ethyl-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromo-5-ethyl-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117498031
Molecular FormulaC12H10BrFN2O2
Molecular Weight313.13 g/mol
Exact Mass311.99
IUPAC Name3-(3-bromo-5-ethyl-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
SMILESCCc1cc(Br)c(F)c(-c2cc(C(=O)O)[nH]n2)c1
InChIInChI=1S/C12H10BrFN2O2/c1-2-6-3-7(11(14)8(13)4-6)9-5-10(12(17)18)16-15-9/h3-5H,2H2,1H3,(H,15,16)(H,17,18)
InChIKeySLJMJRAXXAJAPT-UHFFFAOYSA-N
XLogP3.24
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-ethyl-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(3-bromo-5-ethyl-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid (CID 117498031) is 3-(3-bromo-5-ethyl-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-bromo-5-ethyl-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3-bromo-5-ethyl-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid is CCc1cc(Br)c(F)c(-c2cc(C(=O)O)[nH]n2)c1.
What is the InChIKey of 3-(3-bromo-5-ethyl-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is SLJMJRAXXAJAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2/c1-2-6-3-7(11(14)8(13)4-6)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-bromo-5-ethyl-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid?
3-(3-bromo-5-ethyl-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 313.13 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-ethyl-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117498031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).