[(3R,3aR,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-3-ylmethanone

C26H21Cl2N3O — CID 40733184

IUPAC[(3R,3aR,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H21Cl2N3O/c27-21-10-6-17(7-11-21)15-19-3-1-5-23-24(19)30-31(26(32)20-4-2-14-29-16-20)25(23)18-8-12-22(28)13-9-18/h2,4,6-16,23,25H,1,3,5H2/b19-15+/t23-,25-/m0/s1
InChIKeyDREAZDBEZRPZSW-JNLFVNFDSA-N
MW462.38 g/mol
LogP6.83
Rot. Bonds3

About [(3R,3aR,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-3-ylmethanone

[(3R,3aR,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-3-ylmethanone (PubChem CID 40733184) has the molecular formula C26H21Cl2N3O and a molecular weight of 462.38 g/mol. Its IUPAC name is [(3R,3aR,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(3R,3aR,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-3-ylmethanone
PubChem CID40733184
Molecular FormulaC26H21Cl2N3O
Molecular Weight462.38 g/mol
Exact Mass461.11
IUPAC Name[(3R,3aR,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H21Cl2N3O/c27-21-10-6-17(7-11-21)15-19-3-1-5-23-24(19)30-31(26(32)20-4-2-14-29-16-20)25(23)18-8-12-22(28)13-9-18/h2,4,6-16,23,25H,1,3,5H2/b19-15+/t23-,25-/m0/s1
InChIKeyDREAZDBEZRPZSW-JNLFVNFDSA-N
XLogP6.83
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.38
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone
CID 6010481
(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide
CID 46859161
[(3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone
CID 26857241
[(3R,3aR,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone
CID 26857242
[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-chlorophenyl)methanone
CID 6512793
[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-4-ylmethanone
CID 6012243
(3-chlorophenyl)-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
CID 6526556
[(3S,3aR,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 40737839
3-[(3S,3aS,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide
CID 92853115
(E)-1-[(3R,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 26857296
N-(4-chlorophenyl)-3-[(7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide
CID 6031282
3-[(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide
CID 99668929

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(3R,3aR,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-3-ylmethanone (CID 40733184) is [(3R,3aR,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(3R,3aR,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(3R,3aR,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(3R,3aR,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-3-ylmethanone?
The InChIKey is DREAZDBEZRPZSW-JNLFVNFDSA-N. The full InChI is InChI=1S/C26H21Cl2N3O/c27-21-10-6-17(7-11-21)15-19-3-1-5-23-24(19)30-31(26(32)20-4-2-14-29-16-20)25(23)18-8-12-22(28)13-9-18/h2,4,6-16,23,25H,1,3,5H2/b19-15+/t23-,25-/m0/s1.
What are the key properties of [(3R,3aR,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-3-ylmethanone?
[(3R,3aR,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-3-ylmethanone has a molecular weight of 462.38 g/mol, XLogP of 6.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 40733184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).