3-[(4-bromopyrazol-1-yl)methyl]benzoic acid

C11H9BrN2O2 — CID 661034

IUPAC3-[(4-bromopyrazol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2cc(Br)cn2)c1
InChIInChI=1S/C11H9BrN2O2/c12-10-5-13-14(7-10)6-8-2-1-3-9(4-8)11(15)16/h1-5,7H,6H2,(H,15,16)
InChIKeyFLRLBZZSTIBJFM-UHFFFAOYSA-N
MW281.11 g/mol
LogP2.39
Rot. Bonds3

About 3-[(4-bromopyrazol-1-yl)methyl]benzoic acid

3-[(4-bromopyrazol-1-yl)methyl]benzoic acid (PubChem CID 661034) has the molecular formula C11H9BrN2O2 and a molecular weight of 281.11 g/mol. Its IUPAC name is 3-[(4-bromopyrazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-bromopyrazol-1-yl)methyl]benzoic acid
PubChem CID661034
Molecular FormulaC11H9BrN2O2
Molecular Weight281.11 g/mol
Exact Mass279.98
IUPAC Name3-[(4-bromopyrazol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2cc(Br)cn2)c1
InChIInChI=1S/C11H9BrN2O2/c12-10-5-13-14(7-10)6-8-2-1-3-9(4-8)11(15)16/h1-5,7H,6H2,(H,15,16)
InChIKeyFLRLBZZSTIBJFM-UHFFFAOYSA-N
XLogP2.39
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(4-bromopyrazol-1-yl)methyl]benzoic 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

4-[(4-chloro-1H-pyrazol-1-yl)methyl]benzoic acid
CID 585564
4-(1H-pyrazol-1-yl)benzoic acid
CID 736527
3-(1H-pyrazol-1-ylmethyl)benzoic acid
CID 1263648
4-(1H-pyrazol-1-ylmethyl)benzoic acid
CID 6484268
3-((4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 736757
3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid
CID 819613
Benzoic acid, 3-((4-chloro-1H-pyrazol-1-yl)methyl)-
CID 585566
4-(1-methyl-1H-pyrazol-3-yl)benzoic acid
CID 24229466
4-[(4-Bromo-1H-pyrazol-1-yl)methyl]benzoic acid
CID 585637
4-(4-bromo-1H-pyrazol-1-yl)benzoic acid
CID 1506796
3-(1-Methyl-1H-pyrazol-5-yl)benzoic acid
CID 18548847
4-(1-methyl-1H-pyrazol-4-yl)benzoic acid
CID 22605452

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromopyrazol-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(4-bromopyrazol-1-yl)methyl]benzoic acid (CID 661034) is 3-[(4-bromopyrazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(4-bromopyrazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(4-bromopyrazol-1-yl)methyl]benzoic acid is O=C(O)c1cccc(Cn2cc(Br)cn2)c1.
What is the InChIKey of 3-[(4-bromopyrazol-1-yl)methyl]benzoic acid?
The InChIKey is FLRLBZZSTIBJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2/c12-10-5-13-14(7-10)6-8-2-1-3-9(4-8)11(15)16/h1-5,7H,6H2,(H,15,16).
What are the key properties of 3-[(4-bromopyrazol-1-yl)methyl]benzoic acid?
3-[(4-bromopyrazol-1-yl)methyl]benzoic acid has a molecular weight of 281.11 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromopyrazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 661034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).