4-bromo-3-(2,5-difluoro-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid

C11H7BrF2N2O3 — CID 116858219

IUPAC4-bromo-3-(2,5-difluoro-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1cc(F)c(-c2n[nH]c(C(=O)O)c2Br)cc1F
InChIInChI=1S/C11H7BrF2N2O3/c1-19-7-3-5(13)4(2-6(7)14)9-8(12)10(11(17)18)16-15-9/h2-3H,1H3,(H,15,16)(H,17,18)
InChIKeyCFYFRQIXFCJDQE-UHFFFAOYSA-N
MW333.09 g/mol
LogP2.82
Rot. Bonds3

About 4-bromo-3-(2,5-difluoro-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid

4-bromo-3-(2,5-difluoro-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 116858219) has the molecular formula C11H7BrF2N2O3 and a molecular weight of 333.09 g/mol. Its IUPAC name is 4-bromo-3-(2,5-difluoro-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(2,5-difluoro-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID116858219
Molecular FormulaC11H7BrF2N2O3
Molecular Weight333.09 g/mol
Exact Mass331.96
IUPAC Name4-bromo-3-(2,5-difluoro-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1cc(F)c(-c2n[nH]c(C(=O)O)c2Br)cc1F
InChIInChI=1S/C11H7BrF2N2O3/c1-19-7-3-5(13)4(2-6(7)14)9-8(12)10(11(17)18)16-15-9/h2-3H,1H3,(H,15,16)(H,17,18)
InChIKeyCFYFRQIXFCJDQE-UHFFFAOYSA-N
XLogP2.82
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.09
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 116858182
4-bromo-3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 116858180
3-(5-bromo-2-methoxyphenyl)-4-chloro-1H-pyrazole-5-carboxylic acid
CID 116858457
4-(2,5-difluoro-4-methoxyphenyl)pyrimidine-2-carboxylic acid
CID 116899779
4-bromo-3-(2-chlorophenyl)-1H-pyrazole-5-carboxylic acid
CID 50877116
5-(2,5-difluoro-4-methoxyphenyl)-N-methyl-1H-pyrazol-3-amine
CID 116827288
2-[4-bromo-3-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazol-5-yl]acetic acid
CID 84611874
2-[2-bromo-4-(2,5-difluoro-4-methoxyphenyl)-1H-imidazol-5-yl]ethanamine
CID 84609274
4-amino-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 22905823
4-bromo-3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid
CID 45496321
2,4-difluoro-5-methoxybenzoic acid
CID 117280967
3-(2,3-difluoro-5,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117457469

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2,5-difluoro-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-bromo-3-(2,5-difluoro-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid (CID 116858219) is 4-bromo-3-(2,5-difluoro-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(2,5-difluoro-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-3-(2,5-difluoro-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid is COc1cc(F)c(-c2n[nH]c(C(=O)O)c2Br)cc1F.
What is the InChIKey of 4-bromo-3-(2,5-difluoro-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is CFYFRQIXFCJDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF2N2O3/c1-19-7-3-5(13)4(2-6(7)14)9-8(12)10(11(17)18)16-15-9/h2-3H,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-bromo-3-(2,5-difluoro-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid?
4-bromo-3-(2,5-difluoro-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 333.09 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2,5-difluoro-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 116858219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).