(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide

C21H19Cl2N3O — CID 46859161

IUPAC(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide
SMILESNC(=O)N1N=C2/C(=C/c3ccc(Cl)cc3)CCCC2C1c1ccc(Cl)cc1
InChIInChI=1S/C21H19Cl2N3O/c22-16-8-4-13(5-9-16)12-15-2-1-3-18-19(15)25-26(21(24)27)20(18)14-6-10-17(23)11-7-14/h4-12,18,20H,1-3H2,(H2,24,27)/b15-12+
InChIKeyBERCUEVWTKEGAG-NTCAYCPXSA-N
MW400.31 g/mol
LogP5.67
Rot. Bonds2

About (7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide

(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide (PubChem CID 46859161) has the molecular formula C21H19Cl2N3O and a molecular weight of 400.31 g/mol. Its IUPAC name is (7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide.

Molecular Properties

Compound Name(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide
PubChem CID46859161
Molecular FormulaC21H19Cl2N3O
Molecular Weight400.31 g/mol
Exact Mass399.09
IUPAC Name(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide
SMILESNC(=O)N1N=C2/C(=C/c3ccc(Cl)cc3)CCCC2C1c1ccc(Cl)cc1
InChIInChI=1S/C21H19Cl2N3O/c22-16-8-4-13(5-9-16)12-15-2-1-3-18-19(15)25-26(21(24)27)20(18)14-6-10-17(23)11-7-14/h4-12,18,20H,1-3H2,(H2,24,27)/b15-12+
InChIKeyBERCUEVWTKEGAG-NTCAYCPXSA-N
XLogP5.67
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.31
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide?
The IUPAC name of (7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide (CID 46859161) is (7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide.
What is the SMILES notation for (7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide?
The canonical SMILES for (7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide is NC(=O)N1N=C2/C(=C/c3ccc(Cl)cc3)CCCC2C1c1ccc(Cl)cc1.
What is the InChIKey of (7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide?
The InChIKey is BERCUEVWTKEGAG-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H19Cl2N3O/c22-16-8-4-13(5-9-16)12-15-2-1-3-18-19(15)25-26(21(24)27)20(18)14-6-10-17(23)11-7-14/h4-12,18,20H,1-3H2,(H2,24,27)/b15-12+.
What are the key properties of (7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide?
(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide has a molecular weight of 400.31 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide is sourced from PubChem (CID 46859161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).