(3-chloro-5-methylphenyl) 1H-pyrazole-4-carboxylate

C11H9ClN2O2 — CID 57000269

IUPAC(3-chloro-5-methylphenyl) 1H-pyrazole-4-carboxylate
SMILESCc1cc(Cl)cc(OC(=O)c2cn[nH]c2)c1
InChIInChI=1S/C11H9ClN2O2/c1-7-2-9(12)4-10(3-7)16-11(15)8-5-13-14-6-8/h2-6H,1H3,(H,13,14)
InChIKeyYAFXFRSJIQESQS-UHFFFAOYSA-N
MW236.66 g/mol
LogP2.59
Rot. Bonds2

About (3-chloro-5-methylphenyl) 1H-pyrazole-4-carboxylate

(3-chloro-5-methylphenyl) 1H-pyrazole-4-carboxylate (PubChem CID 57000269) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is (3-chloro-5-methylphenyl) 1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name(3-chloro-5-methylphenyl) 1H-pyrazole-4-carboxylate
PubChem CID57000269
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name(3-chloro-5-methylphenyl) 1H-pyrazole-4-carboxylate
SMILESCc1cc(Cl)cc(OC(=O)c2cn[nH]c2)c1
InChIInChI=1S/C11H9ClN2O2/c1-7-2-9(12)4-10(3-7)16-11(15)8-5-13-14-6-8/h2-6H,1H3,(H,13,14)
InChIKeyYAFXFRSJIQESQS-UHFFFAOYSA-N
XLogP2.59
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3-chloro-5-methylphenyl) 1H-pyrazole-4-carboxylate 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 (3-chloro-5-methylphenyl) 1H-pyrazole-4-carboxylate?
The IUPAC name of (3-chloro-5-methylphenyl) 1H-pyrazole-4-carboxylate (CID 57000269) is (3-chloro-5-methylphenyl) 1H-pyrazole-4-carboxylate.
What is the SMILES notation for (3-chloro-5-methylphenyl) 1H-pyrazole-4-carboxylate?
The canonical SMILES for (3-chloro-5-methylphenyl) 1H-pyrazole-4-carboxylate is Cc1cc(Cl)cc(OC(=O)c2cn[nH]c2)c1.
What is the InChIKey of (3-chloro-5-methylphenyl) 1H-pyrazole-4-carboxylate?
The InChIKey is YAFXFRSJIQESQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c1-7-2-9(12)4-10(3-7)16-11(15)8-5-13-14-6-8/h2-6H,1H3,(H,13,14).
What are the key properties of (3-chloro-5-methylphenyl) 1H-pyrazole-4-carboxylate?
(3-chloro-5-methylphenyl) 1H-pyrazole-4-carboxylate has a molecular weight of 236.66 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-methylphenyl) 1H-pyrazole-4-carboxylate is sourced from PubChem (CID 57000269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).