ethyl N-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate

C27H23ClF3N3O4 — CID 19852365

IUPACethyl N-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate
SMILESCCOC(=O)N(C(=O)N1CC(C)(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H23ClF3N3O4/c1-3-37-25(36)34(21-13-15-22(16-14-21)38-27(29,30)31)24(35)33-17-26(2,19-7-5-4-6-8-19)23(32-33)18-9-11-20(28)12-10-18/h4-16H,3,17H2,1-2H3
InChIKeyNLBTUJCMCGLLHC-UHFFFAOYSA-N
MW545.95 g/mol
LogP7.00
Rot. Bonds5

About ethyl N-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate

ethyl N-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate (PubChem CID 19852365) has the molecular formula C27H23ClF3N3O4 and a molecular weight of 545.95 g/mol. Its IUPAC name is ethyl N-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate
PubChem CID19852365
Molecular FormulaC27H23ClF3N3O4
Molecular Weight545.95 g/mol
Exact Mass545.13
IUPAC Nameethyl N-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate
SMILESCCOC(=O)N(C(=O)N1CC(C)(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H23ClF3N3O4/c1-3-37-25(36)34(21-13-15-22(16-14-21)38-27(29,30)31)24(35)33-17-26(2,19-7-5-4-6-8-19)23(32-33)18-9-11-20(28)12-10-18/h4-16H,3,17H2,1-2H3
InChIKeyNLBTUJCMCGLLHC-UHFFFAOYSA-N
XLogP7.00
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.95
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate?
The IUPAC name of ethyl N-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate (CID 19852365) is ethyl N-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate.
What is the SMILES notation for ethyl N-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate?
The canonical SMILES for ethyl N-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate is CCOC(=O)N(C(=O)N1CC(C)(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl N-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate?
The InChIKey is NLBTUJCMCGLLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N3O4/c1-3-37-25(36)34(21-13-15-22(16-14-21)38-27(29,30)31)24(35)33-17-26(2,19-7-5-4-6-8-19)23(32-33)18-9-11-20(28)12-10-18/h4-16H,3,17H2,1-2H3.
What are the key properties of ethyl N-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate?
ethyl N-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate has a molecular weight of 545.95 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 19852365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).