ethyl 5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate

C22H23ClN2O2 — CID 67565629

IUPACethyl 5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccc(C)cc2)c(-c2ccc(Cl)c(C)c2)c1C
InChIInChI=1S/C22H23ClN2O2/c1-5-27-22(26)20-16(4)21(18-10-11-19(23)15(3)12-18)25(24-20)13-17-8-6-14(2)7-9-17/h6-12H,5,13H2,1-4H3
InChIKeySTHWLLCHYMXSAP-UHFFFAOYSA-N
MW382.89 g/mol
LogP5.35
Rot. Bonds5

About ethyl 5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate

ethyl 5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate (PubChem CID 67565629) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is ethyl 5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
PubChem CID67565629
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Nameethyl 5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccc(C)cc2)c(-c2ccc(Cl)c(C)c2)c1C
InChIInChI=1S/C22H23ClN2O2/c1-5-27-22(26)20-16(4)21(18-10-11-19(23)15(3)12-18)25(24-20)13-17-8-6-14(2)7-9-17/h6-12H,5,13H2,1-4H3
InChIKeySTHWLLCHYMXSAP-UHFFFAOYSA-N
XLogP5.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.89
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-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 ethyl 5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate (CID 67565629) is ethyl 5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate is CCOC(=O)c1nn(Cc2ccc(C)cc2)c(-c2ccc(Cl)c(C)c2)c1C.
What is the InChIKey of ethyl 5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate?
The InChIKey is STHWLLCHYMXSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2/c1-5-27-22(26)20-16(4)21(18-10-11-19(23)15(3)12-18)25(24-20)13-17-8-6-14(2)7-9-17/h6-12H,5,13H2,1-4H3.
What are the key properties of ethyl 5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate?
ethyl 5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate has a molecular weight of 382.89 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 67565629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).