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

C23H25Cl2FN4O — CID 67592170

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

N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-5-carboxamide (PubChem CID 67592170) has the molecular formula C23H25Cl2FN4O and a molecular weight of 463.38 g/mol. Its IUPAC name is N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-5-carboxamide
• PubChem CID: 67592170
• Molecular Formula: C23H25Cl2FN4O
• Molecular Weight: 463.38 g/mol
• Exact Mass: 462.14
• IUPAC Name: N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-5-carboxamide
• SMILES: O=C(NN1CC2CCCC2C1)C1=NN(c2ccc(Cl)cc2Cl)C(C2C=CC(F)=CC2)C1
• InChI: InChI=1S/C23H25Cl2FN4O/c24-17-6-9-21(19(25)10-17)30-22(14-4-7-18(26)8-5-14)11-20(27-30)23(31)28-29-12-15-2-1-3-16(15)13-29/h4,6-10,14-16,22H,1-3,5,11-13H2,(H,28,31)
• InChIKey: BTFNQHJBTBBJMF-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 47.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.38
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-5-carboxamide (CID 67592170) is N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-5-carboxamide.

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

The canonical SMILES for N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-5-carboxamide is O=C(NN1CC2CCCC2C1)C1=NN(c2ccc(Cl)cc2Cl)C(C2C=CC(F)=CC2)C1.

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

The InChIKey is BTFNQHJBTBBJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2FN4O/c24-17-6-9-21(19(25)10-17)30-22(14-4-7-18(26)8-5-14)11-20(27-30)23(31)28-29-12-15-2-1-3-16(15)13-29/h4,6-10,14-16,22H,1-3,5,11-13H2,(H,28,31).

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

N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 463.38 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 67592170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).