(7E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide

C27H29Cl2N3OS — CID 71047772

About (7E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide

(7E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide (PubChem CID 71047772) has the molecular formula C27H29Cl2N3OS and a molecular weight of 514.52 g/mol. Its IUPAC name is (7E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: (7E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide
• PubChem CID: 71047772
• Molecular Formula: C27H29Cl2N3OS
• Molecular Weight: 514.52 g/mol
• Exact Mass: 513.14
• IUPAC Name: (7E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCC/C2=C\c1ccsc1)C1CCCCC1
• InChI: InChI=1S/C27H29Cl2N3OS/c1-17(19-6-3-2-4-7-19)30-27(33)25-22-9-5-8-20(14-18-12-13-34-16-18)26(22)32(31-25)24-11-10-21(28)15-23(24)29/h10-17,19H,2-9H2,1H3,(H,30,33)/b20-14+/t17-/m1/s1
• InChIKey: PKNPREPLAMPSMO-HDAKKWKLSA-N
• XLogP: 7.82
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.52
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (7E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide?

The IUPAC name of (7E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide (CID 71047772) is (7E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide.

What is the SMILES notation for (7E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide?

The canonical SMILES for (7E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide is C[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCC/C2=C\c1ccsc1)C1CCCCC1.

What is the InChIKey of (7E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide?

The InChIKey is PKNPREPLAMPSMO-HDAKKWKLSA-N. The full InChI is InChI=1S/C27H29Cl2N3OS/c1-17(19-6-3-2-4-7-19)30-27(33)25-22-9-5-8-20(14-18-12-13-34-16-18)26(22)32(31-25)24-11-10-21(28)15-23(24)29/h10-17,19H,2-9H2,1H3,(H,30,33)/b20-14+/t17-/m1/s1.

What are the key properties of (7E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide?

(7E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide has a molecular weight of 514.52 g/mol, XLogP of 7.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide is sourced from PubChem (CID 71047772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).