ethyl 5-(4-chlorophenyl)-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate

C22H21ClF3N3O3 — CID 19852084

IUPACethyl 5-(4-chlorophenyl)-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)CN(C(=O)Nc2ccc(C(F)(F)F)cc2C)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClF3N3O3/c1-4-32-19(30)21(3)12-29(28-18(21)14-5-8-16(23)9-6-14)20(31)27-17-10-7-15(11-13(17)2)22(24,25)26/h5-11H,4,12H2,1-3H3,(H,27,31)
InChIKeyDLAWQZNBMRGHLG-UHFFFAOYSA-N
MW467.88 g/mol
LogP5.49
Rot. Bonds4

About ethyl 5-(4-chlorophenyl)-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate

ethyl 5-(4-chlorophenyl)-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate (PubChem CID 19852084) has the molecular formula C22H21ClF3N3O3 and a molecular weight of 467.88 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate
PubChem CID19852084
Molecular FormulaC22H21ClF3N3O3
Molecular Weight467.88 g/mol
Exact Mass467.12
IUPAC Nameethyl 5-(4-chlorophenyl)-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)CN(C(=O)Nc2ccc(C(F)(F)F)cc2C)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClF3N3O3/c1-4-32-19(30)21(3)12-29(28-18(21)14-5-8-16(23)9-6-14)20(31)27-17-10-7-15(11-13(17)2)22(24,25)26/h5-11H,4,12H2,1-3H3,(H,27,31)
InChIKeyDLAWQZNBMRGHLG-UHFFFAOYSA-N
XLogP5.49
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.88
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 5-(4-chlorophenyl)-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-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 ethyl 5-(4-chlorophenyl)-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate (CID 19852084) is ethyl 5-(4-chlorophenyl)-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate is CCOC(=O)C1(C)CN(C(=O)Nc2ccc(C(F)(F)F)cc2C)N=C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate?
The InChIKey is DLAWQZNBMRGHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O3/c1-4-32-19(30)21(3)12-29(28-18(21)14-5-8-16(23)9-6-14)20(31)27-17-10-7-15(11-13(17)2)22(24,25)26/h5-11H,4,12H2,1-3H3,(H,27,31).
What are the key properties of ethyl 5-(4-chlorophenyl)-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate?
ethyl 5-(4-chlorophenyl)-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate has a molecular weight of 467.88 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-4-methyl-2-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 19852084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).