methyl 5-(4-chlorophenyl)-4-methyl-2-(trifluoromethylcarbamoyl)-3H-pyrazole-4-carboxylate

C14H13ClF3N3O3 — CID 23161688

IUPACmethyl 5-(4-chlorophenyl)-4-methyl-2-(trifluoromethylcarbamoyl)-3H-pyrazole-4-carboxylate
SMILESCOC(=O)C1(C)CN(C(=O)NC(F)(F)F)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClF3N3O3/c1-13(11(22)24-2)7-21(12(23)19-14(16,17)18)20-10(13)8-3-5-9(15)6-4-8/h3-6H,7H2,1-2H3,(H,19,23)
InChIKeyXVLPIEWKEDGIDI-UHFFFAOYSA-N
MW363.72 g/mol
LogP2.77
Rot. Bonds2

About methyl 5-(4-chlorophenyl)-4-methyl-2-(trifluoromethylcarbamoyl)-3H-pyrazole-4-carboxylate

methyl 5-(4-chlorophenyl)-4-methyl-2-(trifluoromethylcarbamoyl)-3H-pyrazole-4-carboxylate (PubChem CID 23161688) has the molecular formula C14H13ClF3N3O3 and a molecular weight of 363.72 g/mol. Its IUPAC name is methyl 5-(4-chlorophenyl)-4-methyl-2-(trifluoromethylcarbamoyl)-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-chlorophenyl)-4-methyl-2-(trifluoromethylcarbamoyl)-3H-pyrazole-4-carboxylate
PubChem CID23161688
Molecular FormulaC14H13ClF3N3O3
Molecular Weight363.72 g/mol
Exact Mass363.06
IUPAC Namemethyl 5-(4-chlorophenyl)-4-methyl-2-(trifluoromethylcarbamoyl)-3H-pyrazole-4-carboxylate
SMILESCOC(=O)C1(C)CN(C(=O)NC(F)(F)F)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClF3N3O3/c1-13(11(22)24-2)7-21(12(23)19-14(16,17)18)20-10(13)8-3-5-9(15)6-4-8/h3-6H,7H2,1-2H3,(H,19,23)
InChIKeyXVLPIEWKEDGIDI-UHFFFAOYSA-N
XLogP2.77
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.72
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze methyl 5-(4-chlorophenyl)-4-methyl-2-(trifluoromethylcarbamoyl)-3H-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 methyl 5-(4-chlorophenyl)-4-methyl-2-(trifluoromethylcarbamoyl)-3H-pyrazole-4-carboxylate?
The IUPAC name of methyl 5-(4-chlorophenyl)-4-methyl-2-(trifluoromethylcarbamoyl)-3H-pyrazole-4-carboxylate (CID 23161688) is methyl 5-(4-chlorophenyl)-4-methyl-2-(trifluoromethylcarbamoyl)-3H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-(4-chlorophenyl)-4-methyl-2-(trifluoromethylcarbamoyl)-3H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-(4-chlorophenyl)-4-methyl-2-(trifluoromethylcarbamoyl)-3H-pyrazole-4-carboxylate is COC(=O)C1(C)CN(C(=O)NC(F)(F)F)N=C1c1ccc(Cl)cc1.
What is the InChIKey of methyl 5-(4-chlorophenyl)-4-methyl-2-(trifluoromethylcarbamoyl)-3H-pyrazole-4-carboxylate?
The InChIKey is XVLPIEWKEDGIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3O3/c1-13(11(22)24-2)7-21(12(23)19-14(16,17)18)20-10(13)8-3-5-9(15)6-4-8/h3-6H,7H2,1-2H3,(H,19,23).
What are the key properties of methyl 5-(4-chlorophenyl)-4-methyl-2-(trifluoromethylcarbamoyl)-3H-pyrazole-4-carboxylate?
methyl 5-(4-chlorophenyl)-4-methyl-2-(trifluoromethylcarbamoyl)-3H-pyrazole-4-carboxylate has a molecular weight of 363.72 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chlorophenyl)-4-methyl-2-(trifluoromethylcarbamoyl)-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 23161688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).