3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-5-one

C25H24N6O2 — CID 71113274

About 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-5-one

3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 71113274) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-5-one
• PubChem CID: 71113274
• Molecular Formula: C25H24N6O2
• Molecular Weight: 440.51 g/mol
• Exact Mass: 440.20
• IUPAC Name: 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-5-one
• SMILES: O=C(C1CC1)N1CCC(c2n[nH]c(=O)n2-c2ccc(-c3cccc(-c4ccn[nH]4)c3)cc2)C1
• InChI: InChI=1S/C25H24N6O2/c32-24(17-4-5-17)30-13-11-20(15-30)23-28-29-25(33)31(23)21-8-6-16(7-9-21)18-2-1-3-19(14-18)22-10-12-26-27-22/h1-3,6-10,12,14,17,20H,4-5,11,13,15H2,(H,26,27)(H,29,33)
• InChIKey: IEHZOMVMYJFRLB-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 99.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.51
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-5-one?

The IUPAC name of 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-5-one (CID 71113274) is 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-5-one.

What is the SMILES notation for 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-5-one?

The canonical SMILES for 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-5-one is O=C(C1CC1)N1CCC(c2n[nH]c(=O)n2-c2ccc(-c3cccc(-c4ccn[nH]4)c3)cc2)C1.

What is the InChIKey of 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-5-one?

The InChIKey is IEHZOMVMYJFRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2/c32-24(17-4-5-17)30-13-11-20(15-30)23-28-29-25(33)31(23)21-8-6-16(7-9-21)18-2-1-3-19(14-18)22-10-12-26-27-22/h1-3,6-10,12,14,17,20H,4-5,11,13,15H2,(H,26,27)(H,29,33).

What are the key properties of 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-5-one?

3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 440.51 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 71113274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).