3-[4-(3-bromophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid

C13H13BrN2O2 — CID 105424053

IUPAC3-[4-(3-bromophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid
SMILESCC(Cc1[nH]ncc1-c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H13BrN2O2/c1-8(13(17)18)5-12-11(7-15-16-12)9-3-2-4-10(14)6-9/h2-4,6-8H,5H2,1H3,(H,15,16)(H,17,18)
InChIKeyXQOUTJCJFZGILV-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.10
Rot. Bonds4

About 3-[4-(3-bromophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid

3-[4-(3-bromophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid (PubChem CID 105424053) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 3-[4-(3-bromophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(3-bromophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid
PubChem CID105424053
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name3-[4-(3-bromophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid
SMILESCC(Cc1[nH]ncc1-c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H13BrN2O2/c1-8(13(17)18)5-12-11(7-15-16-12)9-3-2-4-10(14)6-9/h2-4,6-8H,5H2,1H3,(H,15,16)(H,17,18)
InChIKeyXQOUTJCJFZGILV-UHFFFAOYSA-N
XLogP3.10
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[4-(3-bromophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propanoic acid
CID 105424032
3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid
CID 105423684
2-methyl-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]propanoic acid
CID 105423639
3-(7-bromo-2H-indazol-3-yl)-2-methylpropanoic acid
CID 84730633
(2R)-2-amino-2-[4-(3-bromophenyl)-3-pyridinyl]acetic acid
CID 165346016
3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane
CID 143798874
3-(3-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 82489335
4-(3-bromo-N-methylanilino)-2-methyl-4-oxobutanoic acid
CID 115165040
(2R)-2-amino-3-(3-bromophenyl)-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 117075904
2-methyl-3-(4-methyl-2H-indazol-3-yl)propanoic acid
CID 84724277
2-[4-(3-bromophenyl)-1,2-oxazol-5-yl]acetic acid
CID 105423960
4-bromo-3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid
CID 45496321

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-bromophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(3-bromophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid (CID 105424053) is 3-[4-(3-bromophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(3-bromophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(3-bromophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid is CC(Cc1[nH]ncc1-c1cccc(Br)c1)C(=O)O.
What is the InChIKey of 3-[4-(3-bromophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid?
The InChIKey is XQOUTJCJFZGILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-8(13(17)18)5-12-11(7-15-16-12)9-3-2-4-10(14)6-9/h2-4,6-8H,5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[4-(3-bromophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid?
3-[4-(3-bromophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid has a molecular weight of 309.16 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-bromophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 105424053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).