2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid

C12H11ClN2O2 — CID 807356

IUPAC2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)O)c2)n1
InChIInChI=1S/C12H11ClN2O2/c1-7-5-8(2)15(14-7)9-3-4-11(13)10(6-9)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyAZKBUZDJCBEAKJ-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.84
Rot. Bonds2

About 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid

2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid (PubChem CID 807356) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid
PubChem CID807356
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)O)c2)n1
InChIInChI=1S/C12H11ClN2O2/c1-7-5-8(2)15(14-7)9-3-4-11(13)10(6-9)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyAZKBUZDJCBEAKJ-UHFFFAOYSA-N
XLogP2.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-chloro-5-(3,5-dimethylpyrazol-1-yl)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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid?
The IUPAC name of 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid (CID 807356) is 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid?
The canonical SMILES for 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)c2)n1.
What is the InChIKey of 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid?
The InChIKey is AZKBUZDJCBEAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-7-5-8(2)15(14-7)9-3-4-11(13)10(6-9)12(16)17/h3-6H,1-2H3,(H,16,17).
What are the key properties of 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid?
2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid has a molecular weight of 250.69 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 807356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).