(2-carbamoylcyclohexyl) 1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate

C27H26Cl2F3N3O4 — CID 69114224

IUPAC(2-carbamoylcyclohexyl) 1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate
SMILESCc1c(C(=O)OC2CCCCC2C(N)=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(OCCC(F)(F)F)cc1
InChIInChI=1S/C27H26Cl2F3N3O4/c1-15-23(26(37)39-22-5-3-2-4-19(22)25(33)36)34-35(21-11-8-17(28)14-20(21)29)24(15)16-6-9-18(10-7-16)38-13-12-27(30,31)32/h6-11,14,19,22H,2-5,12-13H2,1H3,(H2,33,36)
InChIKeyOAZMISLBFAHFKJ-UHFFFAOYSA-N
MW584.42 g/mol
LogP6.69
Rot. Bonds8

About (2-carbamoylcyclohexyl) 1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate

(2-carbamoylcyclohexyl) 1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate (PubChem CID 69114224) has the molecular formula C27H26Cl2F3N3O4 and a molecular weight of 584.42 g/mol. Its IUPAC name is (2-carbamoylcyclohexyl) 1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Name(2-carbamoylcyclohexyl) 1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate
PubChem CID69114224
Molecular FormulaC27H26Cl2F3N3O4
Molecular Weight584.42 g/mol
Exact Mass583.13
IUPAC Name(2-carbamoylcyclohexyl) 1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate
SMILESCc1c(C(=O)OC2CCCCC2C(N)=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(OCCC(F)(F)F)cc1
InChIInChI=1S/C27H26Cl2F3N3O4/c1-15-23(26(37)39-22-5-3-2-4-19(22)25(33)36)34-35(21-11-8-17(28)14-20(21)29)24(15)16-6-9-18(10-7-16)38-13-12-27(30,31)32/h6-11,14,19,22H,2-5,12-13H2,1H3,(H2,33,36)
InChIKeyOAZMISLBFAHFKJ-UHFFFAOYSA-N
XLogP6.69
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.42
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2-carbamoylcyclohexyl) 1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]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 (2-carbamoylcyclohexyl) 1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate?
The IUPAC name of (2-carbamoylcyclohexyl) 1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate (CID 69114224) is (2-carbamoylcyclohexyl) 1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for (2-carbamoylcyclohexyl) 1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for (2-carbamoylcyclohexyl) 1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate is Cc1c(C(=O)OC2CCCCC2C(N)=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(OCCC(F)(F)F)cc1.
What is the InChIKey of (2-carbamoylcyclohexyl) 1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate?
The InChIKey is OAZMISLBFAHFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2F3N3O4/c1-15-23(26(37)39-22-5-3-2-4-19(22)25(33)36)34-35(21-11-8-17(28)14-20(21)29)24(15)16-6-9-18(10-7-16)38-13-12-27(30,31)32/h6-11,14,19,22H,2-5,12-13H2,1H3,(H2,33,36).
What are the key properties of (2-carbamoylcyclohexyl) 1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate?
(2-carbamoylcyclohexyl) 1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate has a molecular weight of 584.42 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoylcyclohexyl) 1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 69114224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).