4-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]benzoic acid

C12H9BrF2N2O2 — CID 175087176

IUPAC4-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cc(Br)c(C(F)F)n2)cc1
InChIInChI=1S/C12H9BrF2N2O2/c13-9-6-17(16-10(9)11(14)15)5-7-1-3-8(4-2-7)12(18)19/h1-4,6,11H,5H2,(H,18,19)
InChIKeyPHLBMOOZRGJLDK-UHFFFAOYSA-N
MW331.12 g/mol
LogP3.33
Rot. Bonds4

About 4-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]benzoic acid

4-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]benzoic acid (PubChem CID 175087176) has the molecular formula C12H9BrF2N2O2 and a molecular weight of 331.12 g/mol. Its IUPAC name is 4-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]benzoic acid
PubChem CID175087176
Molecular FormulaC12H9BrF2N2O2
Molecular Weight331.12 g/mol
Exact Mass329.98
IUPAC Name4-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cc(Br)c(C(F)F)n2)cc1
InChIInChI=1S/C12H9BrF2N2O2/c13-9-6-17(16-10(9)11(14)15)5-7-1-3-8(4-2-7)12(18)19/h1-4,6,11H,5H2,(H,18,19)
InChIKeyPHLBMOOZRGJLDK-UHFFFAOYSA-N
XLogP3.33
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.12
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
CID 19620746
1-[3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
CID 66668959
methyl 3-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 125461575
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid
CID 840117
2-[(4-chlorophenyl)methyl]indazole-6-carboxylic acid
CID 176884945
3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]butanoic acid
CID 122171577
1-[1-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505037
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-(difluoromethoxy)benzamide
CID 19347230
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 11154069
4-[(4-ethylpyrazol-1-yl)methyl]benzoic acid
CID 130219911
4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzoic acid
CID 163359312
4-bromo-1-[(4-bromophenyl)methyl]-3-iodopyrazole
CID 79784994

Frequently Asked Questions

What is the IUPAC name of 4-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]benzoic acid (CID 175087176) is 4-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2cc(Br)c(C(F)F)n2)cc1.
What is the InChIKey of 4-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]benzoic acid?
The InChIKey is PHLBMOOZRGJLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2N2O2/c13-9-6-17(16-10(9)11(14)15)5-7-1-3-8(4-2-7)12(18)19/h1-4,6,11H,5H2,(H,18,19).
What are the key properties of 4-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]benzoic acid?
4-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]benzoic acid has a molecular weight of 331.12 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 175087176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).