(3S,4S)-2-(2,4-dichlorophenyl)-N-(3,6-dihydro-2H-pyridin-1-yl)-3-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide

C23H24Cl2N4O2 — CID 69112226

About (3S,4S)-2-(2,4-dichlorophenyl)-N-(3,6-dihydro-2H-pyridin-1-yl)-3-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide

(3S,4S)-2-(2,4-dichlorophenyl)-N-(3,6-dihydro-2H-pyridin-1-yl)-3-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 69112226) has the molecular formula C23H24Cl2N4O2 and a molecular weight of 459.38 g/mol. Its IUPAC name is (3S,4S)-2-(2,4-dichlorophenyl)-N-(3,6-dihydro-2H-pyridin-1-yl)-3-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-2-(2,4-dichlorophenyl)-N-(3,6-dihydro-2H-pyridin-1-yl)-3-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
• PubChem CID: 69112226
• Molecular Formula: C23H24Cl2N4O2
• Molecular Weight: 459.38 g/mol
• Exact Mass: 458.13
• IUPAC Name: (3S,4S)-2-(2,4-dichlorophenyl)-N-(3,6-dihydro-2H-pyridin-1-yl)-3-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
• SMILES: COc1ccc([C@@H]2[C@H](C)C(C(=O)NN3CC=CCC3)=NN2c2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C23H24Cl2N4O2/c1-15-21(23(30)27-28-12-4-3-5-13-28)26-29(20-11-8-17(24)14-19(20)25)22(15)16-6-9-18(31-2)10-7-16/h3-4,6-11,14-15,22H,5,12-13H2,1-2H3,(H,27,30)/t15-,22+/m1/s1
• InChIKey: HIYGIPVACBFMDO-QRQCRPRQSA-N
• XLogP: 4.85
• TPSA: 57.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.38
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-(2,4-dichlorophenyl)-N-(3,6-dihydro-2H-pyridin-1-yl)-3-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?

The IUPAC name of (3S,4S)-2-(2,4-dichlorophenyl)-N-(3,6-dihydro-2H-pyridin-1-yl)-3-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide (CID 69112226) is (3S,4S)-2-(2,4-dichlorophenyl)-N-(3,6-dihydro-2H-pyridin-1-yl)-3-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide.

What is the SMILES notation for (3S,4S)-2-(2,4-dichlorophenyl)-N-(3,6-dihydro-2H-pyridin-1-yl)-3-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?

The canonical SMILES for (3S,4S)-2-(2,4-dichlorophenyl)-N-(3,6-dihydro-2H-pyridin-1-yl)-3-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide is COc1ccc([C@@H]2[C@H](C)C(C(=O)NN3CC=CCC3)=NN2c2ccc(Cl)cc2Cl)cc1.

What is the InChIKey of (3S,4S)-2-(2,4-dichlorophenyl)-N-(3,6-dihydro-2H-pyridin-1-yl)-3-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?

The InChIKey is HIYGIPVACBFMDO-QRQCRPRQSA-N. The full InChI is InChI=1S/C23H24Cl2N4O2/c1-15-21(23(30)27-28-12-4-3-5-13-28)26-29(20-11-8-17(24)14-19(20)25)22(15)16-6-9-18(31-2)10-7-16/h3-4,6-11,14-15,22H,5,12-13H2,1-2H3,(H,27,30)/t15-,22+/m1/s1.

What are the key properties of (3S,4S)-2-(2,4-dichlorophenyl)-N-(3,6-dihydro-2H-pyridin-1-yl)-3-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?

(3S,4S)-2-(2,4-dichlorophenyl)-N-(3,6-dihydro-2H-pyridin-1-yl)-3-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 459.38 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-2-(2,4-dichlorophenyl)-N-(3,6-dihydro-2H-pyridin-1-yl)-3-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 69112226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).