N-(4-tert-butylcyclohexyl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide

C27H32Cl3N3O — CID 69111859

IUPACN-(4-tert-butylcyclohexyl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
SMILESCC1C(C(=O)NC2CCC(C(C)(C)C)CC2)=NN(c2ccc(Cl)cc2Cl)C1c1ccc(Cl)cc1
InChIInChI=1S/C27H32Cl3N3O/c1-16-24(26(34)31-21-12-7-18(8-13-21)27(2,3)4)32-33(23-14-11-20(29)15-22(23)30)25(16)17-5-9-19(28)10-6-17/h5-6,9-11,14-16,18,21,25H,7-8,12-13H2,1-4H3,(H,31,34)
InChIKeyHUDMRFROAPAKGX-UHFFFAOYSA-N
MW520.93 g/mol
LogP7.92
Rot. Bonds4

About N-(4-tert-butylcyclohexyl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide

N-(4-tert-butylcyclohexyl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 69111859) has the molecular formula C27H32Cl3N3O and a molecular weight of 520.93 g/mol. Its IUPAC name is N-(4-tert-butylcyclohexyl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylcyclohexyl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
PubChem CID69111859
Molecular FormulaC27H32Cl3N3O
Molecular Weight520.93 g/mol
Exact Mass519.16
IUPAC NameN-(4-tert-butylcyclohexyl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
SMILESCC1C(C(=O)NC2CCC(C(C)(C)C)CC2)=NN(c2ccc(Cl)cc2Cl)C1c1ccc(Cl)cc1
InChIInChI=1S/C27H32Cl3N3O/c1-16-24(26(34)31-21-12-7-18(8-13-21)27(2,3)4)32-33(23-14-11-20(29)15-22(23)30)25(16)17-5-9-19(28)10-6-17/h5-6,9-11,14-16,18,21,25H,7-8,12-13H2,1-4H3,(H,31,34)
InChIKeyHUDMRFROAPAKGX-UHFFFAOYSA-N
XLogP7.92
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.93
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylcyclohexyl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of N-(4-tert-butylcyclohexyl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide (CID 69111859) is N-(4-tert-butylcyclohexyl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for N-(4-tert-butylcyclohexyl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for N-(4-tert-butylcyclohexyl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide is CC1C(C(=O)NC2CCC(C(C)(C)C)CC2)=NN(c2ccc(Cl)cc2Cl)C1c1ccc(Cl)cc1.
What is the InChIKey of N-(4-tert-butylcyclohexyl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is HUDMRFROAPAKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl3N3O/c1-16-24(26(34)31-21-12-7-18(8-13-21)27(2,3)4)32-33(23-14-11-20(29)15-22(23)30)25(16)17-5-9-19(28)10-6-17/h5-6,9-11,14-16,18,21,25H,7-8,12-13H2,1-4H3,(H,31,34).
What are the key properties of N-(4-tert-butylcyclohexyl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
N-(4-tert-butylcyclohexyl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 520.93 g/mol, XLogP of 7.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylcyclohexyl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 69111859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).