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

C25H27BrCl2N4O — CID 69112485

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

(3S,4S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-ethyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 69112485) has the molecular formula C25H27BrCl2N4O and a molecular weight of 550.33 g/mol. Its IUPAC name is (3S,4S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-ethyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-ethyl-3,4-dihydropyrazole-5-carboxamide
• PubChem CID: 69112485
• Molecular Formula: C25H27BrCl2N4O
• Molecular Weight: 550.33 g/mol
• Exact Mass: 548.07
• IUPAC Name: (3S,4S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-ethyl-3,4-dihydropyrazole-5-carboxamide
• SMILES: CC[C@@H]1C(C(=O)NN2CC3CCCC3C2)=NN(c2ccc(Cl)cc2Cl)[C@@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C25H27BrCl2N4O/c1-2-20-23(25(33)30-31-13-16-4-3-5-17(16)14-31)29-32(22-11-10-19(27)12-21(22)28)24(20)15-6-8-18(26)9-7-15/h6-12,16-17,20,24H,2-5,13-14H2,1H3,(H,30,33)/t16?,17?,20-,24-/m1/s1
• InChIKey: VQXAECVSHJYGSU-WBIUCTKCSA-N
• XLogP: 6.46
• TPSA: 47.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.33
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3S,4S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-ethyl-3,4-dihydropyrazole-5-carboxamide (CID 69112485) is (3S,4S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-ethyl-3,4-dihydropyrazole-5-carboxamide.

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

The canonical SMILES for (3S,4S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-ethyl-3,4-dihydropyrazole-5-carboxamide is CC[C@@H]1C(C(=O)NN2CC3CCCC3C2)=NN(c2ccc(Cl)cc2Cl)[C@@H]1c1ccc(Br)cc1.

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

The InChIKey is VQXAECVSHJYGSU-WBIUCTKCSA-N. The full InChI is InChI=1S/C25H27BrCl2N4O/c1-2-20-23(25(33)30-31-13-16-4-3-5-17(16)14-31)29-32(22-11-10-19(27)12-21(22)28)24(20)15-6-8-18(26)9-7-15/h6-12,16-17,20,24H,2-5,13-14H2,1H3,(H,30,33)/t16?,17?,20-,24-/m1/s1.

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

(3S,4S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-ethyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 550.33 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-ethyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 69112485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).