(5E)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide

C35H41ClF2N6O2 — CID 53483163

IUPAC(5E)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide
SMILESCC1(C)CC/C(=C\c2ccc(Cl)cc2)C1(O)Cn1cncn1.CC1CC(C)(C)c2cccc(NC(=O)c3cn(C)nc3C(F)F)c21
InChIInChI=1S/C18H21F2N3O.C17H20ClN3O/c1-10-8-18(2,3)12-6-5-7-13(14(10)12)21-17(24)11-9-23(4)22-15(11)16(19)20;1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h5-7,9-10,16H,8H2,1-4H3,(H,21,24);3-6,9,11-12,22H,7-8,10H2,1-2H3/b;14-9+
InChIKeyQHXQPFVTOIIFQP-FMNFJHJGSA-N
MW651.20 g/mol
LogP7.96
Rot. Bonds6

About (5E)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide

(5E)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide (PubChem CID 53483163) has the molecular formula C35H41ClF2N6O2 and a molecular weight of 651.20 g/mol. Its IUPAC name is (5E)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name(5E)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide
PubChem CID53483163
Molecular FormulaC35H41ClF2N6O2
Molecular Weight651.20 g/mol
Exact Mass650.29
IUPAC Name(5E)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide
SMILESCC1(C)CC/C(=C\c2ccc(Cl)cc2)C1(O)Cn1cncn1.CC1CC(C)(C)c2cccc(NC(=O)c3cn(C)nc3C(F)F)c21
InChIInChI=1S/C18H21F2N3O.C17H20ClN3O/c1-10-8-18(2,3)12-6-5-7-13(14(10)12)21-17(24)11-9-23(4)22-15(11)16(19)20;1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h5-7,9-10,16H,8H2,1-4H3,(H,21,24);3-6,9,11-12,22H,7-8,10H2,1-2H3/b;14-9+
InChIKeyQHXQPFVTOIIFQP-FMNFJHJGSA-N
XLogP7.96
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.20
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5E)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide 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 (5E)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide?
The IUPAC name of (5E)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide (CID 53483163) is (5E)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide.
What is the SMILES notation for (5E)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide?
The canonical SMILES for (5E)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide is CC1(C)CC/C(=C\c2ccc(Cl)cc2)C1(O)Cn1cncn1.CC1CC(C)(C)c2cccc(NC(=O)c3cn(C)nc3C(F)F)c21.
What is the InChIKey of (5E)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide?
The InChIKey is QHXQPFVTOIIFQP-FMNFJHJGSA-N. The full InChI is InChI=1S/C18H21F2N3O.C17H20ClN3O/c1-10-8-18(2,3)12-6-5-7-13(14(10)12)21-17(24)11-9-23(4)22-15(11)16(19)20;1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h5-7,9-10,16H,8H2,1-4H3,(H,21,24);3-6,9,11-12,22H,7-8,10H2,1-2H3/b;14-9+.
What are the key properties of (5E)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide?
(5E)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide has a molecular weight of 651.20 g/mol, XLogP of 7.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;3-(difluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 53483163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).