(3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ium-2-yl)-3,4-dihydropyrazole-5-carboxamide

C25H28Cl3N4O+ — CID 71213817

About (3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ium-2-yl)-3,4-dihydropyrazole-5-carboxamide

(3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ium-2-yl)-3,4-dihydropyrazole-5-carboxamide (PubChem CID 71213817) has the molecular formula C25H28Cl3N4O+ and a molecular weight of 506.89 g/mol. Its IUPAC name is (3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ium-2-yl)-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ium-2-yl)-3,4-dihydropyrazole-5-carboxamide
• PubChem CID: 71213817
• Molecular Formula: C25H28Cl3N4O+
• Molecular Weight: 506.89 g/mol
• Exact Mass: 505.13
• IUPAC Name: (3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ium-2-yl)-3,4-dihydropyrazole-5-carboxamide
• SMILES: C[C@@H]1C(C(=O)N[N+]2(C)CC3CCCC3C2)=NN(c2ccc(Cl)cc2Cl)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C25H27Cl3N4O/c1-15-23(25(33)30-32(2)13-17-4-3-5-18(17)14-32)29-31(22-11-10-20(27)12-21(22)28)24(15)16-6-8-19(26)9-7-16/h6-12,15,17-18,24H,3-5,13-14H2,1-2H3/p+1/t15-,17?,18?,24-,32?/m1/s1
• InChIKey: HMCWNXOJQHXRSV-GYEUATKJSA-O
• XLogP: 6.11
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.89
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ium-2-yl)-3,4-dihydropyrazole-5-carboxamide?

The IUPAC name of (3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ium-2-yl)-3,4-dihydropyrazole-5-carboxamide (CID 71213817) is (3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ium-2-yl)-3,4-dihydropyrazole-5-carboxamide.

What is the SMILES notation for (3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ium-2-yl)-3,4-dihydropyrazole-5-carboxamide?

The canonical SMILES for (3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ium-2-yl)-3,4-dihydropyrazole-5-carboxamide is C[C@@H]1C(C(=O)N[N+]2(C)CC3CCCC3C2)=NN(c2ccc(Cl)cc2Cl)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of (3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ium-2-yl)-3,4-dihydropyrazole-5-carboxamide?

The InChIKey is HMCWNXOJQHXRSV-GYEUATKJSA-O. The full InChI is InChI=1S/C25H27Cl3N4O/c1-15-23(25(33)30-32(2)13-17-4-3-5-18(17)14-32)29-31(22-11-10-20(27)12-21(22)28)24(15)16-6-8-19(26)9-7-16/h6-12,15,17-18,24H,3-5,13-14H2,1-2H3/p+1/t15-,17?,18?,24-,32?/m1/s1.

What are the key properties of (3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ium-2-yl)-3,4-dihydropyrazole-5-carboxamide?

(3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ium-2-yl)-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 506.89 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ium-2-yl)-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 71213817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).