1-(4-methylphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide

C26H24N4OS — CID 37024627

About 1-(4-methylphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide

1-(4-methylphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide (PubChem CID 37024627) has the molecular formula C26H24N4OS and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-methylphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
• PubChem CID: 37024627
• Molecular Formula: C26H24N4OS
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.17
• IUPAC Name: 1-(4-methylphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
• SMILES: Cc1ccc(-n2nc(C(=O)Nc3ccc(SCc4cccnc4)cc3)c3c2CCC3)cc1
• InChI: InChI=1S/C26H24N4OS/c1-18-7-11-21(12-8-18)30-24-6-2-5-23(24)25(29-30)26(31)28-20-9-13-22(14-10-20)32-17-19-4-3-15-27-16-19/h3-4,7-16H,2,5-6,17H2,1H3,(H,28,31)
• InChIKey: HYQJFOULTZGJLU-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?

The IUPAC name of 1-(4-methylphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide (CID 37024627) is 1-(4-methylphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide.

What is the SMILES notation for 1-(4-methylphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?

The canonical SMILES for 1-(4-methylphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide is Cc1ccc(-n2nc(C(=O)Nc3ccc(SCc4cccnc4)cc3)c3c2CCC3)cc1.

What is the InChIKey of 1-(4-methylphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?

The InChIKey is HYQJFOULTZGJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4OS/c1-18-7-11-21(12-8-18)30-24-6-2-5-23(24)25(29-30)26(31)28-20-9-13-22(14-10-20)32-17-19-4-3-15-27-16-19/h3-4,7-16H,2,5-6,17H2,1H3,(H,28,31).

What are the key properties of 1-(4-methylphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?

1-(4-methylphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 440.57 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methylphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 37024627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).