methyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]carbamate

C21H20ClF3N4O3 — CID 139633802

IUPACmethyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]carbamate
SMILESCOC(=O)NC1(C)CN(CC(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClF3N4O3/c1-20(27-19(31)32-2)12-29(28-18(20)13-3-7-15(22)8-4-13)11-17(30)26-16-9-5-14(6-10-16)21(23,24)25/h3-10H,11-12H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyISPZCGOISCCTOL-UHFFFAOYSA-N
MW468.86 g/mol
LogP4.13
Rot. Bonds5

About methyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]carbamate

methyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]carbamate (PubChem CID 139633802) has the molecular formula C21H20ClF3N4O3 and a molecular weight of 468.86 g/mol. Its IUPAC name is methyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]carbamate
PubChem CID139633802
Molecular FormulaC21H20ClF3N4O3
Molecular Weight468.86 g/mol
Exact Mass468.12
IUPAC Namemethyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]carbamate
SMILESCOC(=O)NC1(C)CN(CC(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClF3N4O3/c1-20(27-19(31)32-2)12-29(28-18(20)13-3-7-15(22)8-4-13)11-17(30)26-16-9-5-14(6-10-16)21(23,24)25/h3-10H,11-12H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyISPZCGOISCCTOL-UHFFFAOYSA-N
XLogP4.13
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.86
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]carbamate 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 N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]carbamate?
The IUPAC name of methyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]carbamate (CID 139633802) is methyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]carbamate.
What is the SMILES notation for methyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]carbamate?
The canonical SMILES for methyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]carbamate is COC(=O)NC1(C)CN(CC(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of methyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]carbamate?
The InChIKey is ISPZCGOISCCTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O3/c1-20(27-19(31)32-2)12-29(28-18(20)13-3-7-15(22)8-4-13)11-17(30)26-16-9-5-14(6-10-16)21(23,24)25/h3-10H,11-12H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of methyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]carbamate?
methyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]carbamate has a molecular weight of 468.86 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-(4-chlorophenyl)-4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazol-4-yl]carbamate is sourced from PubChem (CID 139633802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).