(3S,4S)-2-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)-N-(2,3-dihydroindol-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide

C25H23Cl2N5O — CID 143395341

About (3S,4S)-2-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)-N-(2,3-dihydroindol-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide

(3S,4S)-2-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)-N-(2,3-dihydroindol-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 143395341) has the molecular formula C25H23Cl2N5O and a molecular weight of 480.40 g/mol. Its IUPAC name is (3S,4S)-2-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)-N-(2,3-dihydroindol-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-2-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)-N-(2,3-dihydroindol-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
• PubChem CID: 143395341
• Molecular Formula: C25H23Cl2N5O
• Molecular Weight: 480.40 g/mol
• Exact Mass: 479.13
• IUPAC Name: (3S,4S)-2-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)-N-(2,3-dihydroindol-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
• SMILES: C[C@@H]1C(C(=O)NN2CCc3ccccc32)=NN(c2ccc(Cl)cc2N)[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C25H23Cl2N5O/c1-15-23(25(33)30-31-13-12-16-4-2-3-5-21(16)31)29-32(22-11-10-19(27)14-20(22)28)24(15)17-6-8-18(26)9-7-17/h2-11,14-15,24H,12-13,28H2,1H3,(H,30,33)/t15-,24+/m1/s1
• InChIKey: BUDVREGILLDYQO-MYYSRTQBSA-N
• XLogP: 5.22
• TPSA: 73.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.40
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)-N-(2,3-dihydroindol-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?

The IUPAC name of (3S,4S)-2-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)-N-(2,3-dihydroindol-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide (CID 143395341) is (3S,4S)-2-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)-N-(2,3-dihydroindol-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide.

What is the SMILES notation for (3S,4S)-2-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)-N-(2,3-dihydroindol-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?

The canonical SMILES for (3S,4S)-2-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)-N-(2,3-dihydroindol-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide is C[C@@H]1C(C(=O)NN2CCc3ccccc32)=NN(c2ccc(Cl)cc2N)[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of (3S,4S)-2-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)-N-(2,3-dihydroindol-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?

The InChIKey is BUDVREGILLDYQO-MYYSRTQBSA-N. The full InChI is InChI=1S/C25H23Cl2N5O/c1-15-23(25(33)30-31-13-12-16-4-2-3-5-21(16)31)29-32(22-11-10-19(27)14-20(22)28)24(15)17-6-8-18(26)9-7-17/h2-11,14-15,24H,12-13,28H2,1H3,(H,30,33)/t15-,24+/m1/s1.

What are the key properties of (3S,4S)-2-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)-N-(2,3-dihydroindol-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?

(3S,4S)-2-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)-N-(2,3-dihydroindol-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 480.40 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-2-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)-N-(2,3-dihydroindol-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 143395341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).