(3R,3aS,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole

C26H22Cl2N2 — CID 92979013

IUPAC(3R,3aS,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole
SMILESClc1ccc(/C=C2/CCC[C@@H]3C2=NN(c2ccccc2)[C@H]3c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H22Cl2N2/c27-21-13-9-18(10-14-21)17-20-5-4-8-24-25(20)29-30(23-6-2-1-3-7-23)26(24)19-11-15-22(28)16-12-19/h1-3,6-7,9-17,24,26H,4-5,8H2/b20-17-/t24-,26+/m1/s1
InChIKeyAMGADLQGZRNVQK-MHCOWZRKSA-N
MW433.38 g/mol
LogP7.79
Rot. Bonds3

About (3R,3aS,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole

(3R,3aS,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole (PubChem CID 92979013) has the molecular formula C26H22Cl2N2 and a molecular weight of 433.38 g/mol. Its IUPAC name is (3R,3aS,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole.

Molecular Properties

Compound Name(3R,3aS,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole
PubChem CID92979013
Molecular FormulaC26H22Cl2N2
Molecular Weight433.38 g/mol
Exact Mass432.12
IUPAC Name(3R,3aS,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole
SMILESClc1ccc(/C=C2/CCC[C@@H]3C2=NN(c2ccccc2)[C@H]3c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H22Cl2N2/c27-21-13-9-18(10-14-21)17-20-5-4-8-24-25(20)29-30(23-6-2-1-3-7-23)26(24)19-11-15-22(28)16-12-19/h1-3,6-7,9-17,24,26H,4-5,8H2/b20-17-/t24-,26+/m1/s1
InChIKeyAMGADLQGZRNVQK-MHCOWZRKSA-N
XLogP7.79
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.38
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole?
The IUPAC name of (3R,3aS,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole (CID 92979013) is (3R,3aS,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole.
What is the SMILES notation for (3R,3aS,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole?
The canonical SMILES for (3R,3aS,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole is Clc1ccc(/C=C2/CCC[C@@H]3C2=NN(c2ccccc2)[C@H]3c2ccc(Cl)cc2)cc1.
What is the InChIKey of (3R,3aS,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole?
The InChIKey is AMGADLQGZRNVQK-MHCOWZRKSA-N. The full InChI is InChI=1S/C26H22Cl2N2/c27-21-13-9-18(10-14-21)17-20-5-4-8-24-25(20)29-30(23-6-2-1-3-7-23)26(24)19-11-15-22(28)16-12-19/h1-3,6-7,9-17,24,26H,4-5,8H2/b20-17-/t24-,26+/m1/s1.
What are the key properties of (3R,3aS,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole?
(3R,3aS,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole has a molecular weight of 433.38 g/mol, XLogP of 7.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole is sourced from PubChem (CID 92979013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).