(2-chloro-5-nitrophenyl)-[(7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone

C31H32ClN5O3 — CID 6107758

About (2-chloro-5-nitrophenyl)-[(7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone

(2-chloro-5-nitrophenyl)-[(7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone (PubChem CID 6107758) has the molecular formula C31H32ClN5O3 and a molecular weight of 558.08 g/mol. Its IUPAC name is (2-chloro-5-nitrophenyl)-[(7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-5-nitrophenyl)-[(7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
• PubChem CID: 6107758
• Molecular Formula: C31H32ClN5O3
• Molecular Weight: 558.08 g/mol
• Exact Mass: 557.22
• IUPAC Name: (2-chloro-5-nitrophenyl)-[(7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
• SMILES: CN(C)c1ccc(/C=C2\CCCC3C2=NN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)C3c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C31H32ClN5O3/c1-34(2)23-12-8-20(9-13-23)18-22-6-5-7-26-29(22)33-36(30(26)21-10-14-24(15-11-21)35(3)4)31(38)27-19-25(37(39)40)16-17-28(27)32/h8-19,26,30H,5-7H2,1-4H3/b22-18+
• InChIKey: TYJLORYUTFELOJ-RELWKKBWSA-N
• XLogP: 6.82
• TPSA: 82.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.08
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-nitrophenyl)-[(7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone?

The IUPAC name of (2-chloro-5-nitrophenyl)-[(7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone (CID 6107758) is (2-chloro-5-nitrophenyl)-[(7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone.

What is the SMILES notation for (2-chloro-5-nitrophenyl)-[(7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone?

The canonical SMILES for (2-chloro-5-nitrophenyl)-[(7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone is CN(C)c1ccc(/C=C2\CCCC3C2=NN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)C3c2ccc(N(C)C)cc2)cc1.

What is the InChIKey of (2-chloro-5-nitrophenyl)-[(7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone?

The InChIKey is TYJLORYUTFELOJ-RELWKKBWSA-N. The full InChI is InChI=1S/C31H32ClN5O3/c1-34(2)23-12-8-20(9-13-23)18-22-6-5-7-26-29(22)33-36(30(26)21-10-14-24(15-11-21)35(3)4)31(38)27-19-25(37(39)40)16-17-28(27)32/h8-19,26,30H,5-7H2,1-4H3/b22-18+.

What are the key properties of (2-chloro-5-nitrophenyl)-[(7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone?

(2-chloro-5-nitrophenyl)-[(7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone has a molecular weight of 558.08 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-5-nitrophenyl)-[(7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone is sourced from PubChem (CID 6107758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).