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

C27H23Cl2N3O2S — CID 67509176

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

(7E)-1-(2,4-dichlorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide (PubChem CID 67509176) has the molecular formula C27H23Cl2N3O2S and a molecular weight of 524.47 g/mol. Its IUPAC name is (7E)-1-(2,4-dichlorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: (7E)-1-(2,4-dichlorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide
• PubChem CID: 67509176
• Molecular Formula: C27H23Cl2N3O2S
• Molecular Weight: 524.47 g/mol
• Exact Mass: 523.09
• IUPAC Name: (7E)-1-(2,4-dichlorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide
• SMILES: O=C(N[C@@H](CO)c1ccccc1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCC/C2=C\c1ccsc1
• InChI: InChI=1S/C27H23Cl2N3O2S/c28-20-9-10-24(22(29)14-20)32-26-19(13-17-11-12-35-16-17)7-4-8-21(26)25(31-32)27(34)30-23(15-33)18-5-2-1-3-6-18/h1-3,5-6,9-14,16,23,33H,4,7-8,15H2,(H,30,34)/b19-13+/t23-/m0/s1
• InChIKey: LDORLDXWCLZGIZ-FOYGFLCZSA-N
• XLogP: 6.58
• TPSA: 67.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.47
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (7E)-1-(2,4-dichlorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide (CID 67509176) is (7E)-1-(2,4-dichlorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide.

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

The canonical SMILES for (7E)-1-(2,4-dichlorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide is O=C(N[C@@H](CO)c1ccccc1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCC/C2=C\c1ccsc1.

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

The InChIKey is LDORLDXWCLZGIZ-FOYGFLCZSA-N. The full InChI is InChI=1S/C27H23Cl2N3O2S/c28-20-9-10-24(22(29)14-20)32-26-19(13-17-11-12-35-16-17)7-4-8-21(26)25(31-32)27(34)30-23(15-33)18-5-2-1-3-6-18/h1-3,5-6,9-14,16,23,33H,4,7-8,15H2,(H,30,34)/b19-13+/t23-/m0/s1.

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

(7E)-1-(2,4-dichlorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide has a molecular weight of 524.47 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7E)-1-(2,4-dichlorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide is sourced from PubChem (CID 67509176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).