(E)-5-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-5-[3-(1,3-difluoropropan-2-yloxy)propylamino]pent-4-enenitrile

C24H30ClF2N5O2 — CID 142988423

About (E)-5-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-5-[3-(1,3-difluoropropan-2-yloxy)propylamino]pent-4-enenitrile

(E)-5-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-5-[3-(1,3-difluoropropan-2-yloxy)propylamino]pent-4-enenitrile (PubChem CID 142988423) has the molecular formula C24H30ClF2N5O2 and a molecular weight of 493.99 g/mol. Its IUPAC name is (E)-5-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-5-[3-(1,3-difluoropropan-2-yloxy)propylamino]pent-4-enenitrile.

Molecular Properties

• Compound Name: (E)-5-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-5-[3-(1,3-difluoropropan-2-yloxy)propylamino]pent-4-enenitrile
• PubChem CID: 142988423
• Molecular Formula: C24H30ClF2N5O2
• Molecular Weight: 493.99 g/mol
• Exact Mass: 493.21
• IUPAC Name: (E)-5-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-5-[3-(1,3-difluoropropan-2-yloxy)propylamino]pent-4-enenitrile
• SMILES: N#CCC/C=C(\NCCCOC(CF)CF)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
• InChI: InChI=1S/C24H30ClF2N5O2/c25-19-9-7-18(8-10-19)24-21(31-13-3-6-23(31)33)17-32(30-24)22(5-1-2-11-28)29-12-4-14-34-20(15-26)16-27/h5,7-10,20-21,29H,1-4,6,12-17H2/b22-5+
• InChIKey: WNWVPVMGECUZRW-RREIPUBJSA-N
• XLogP: 3.80
• TPSA: 80.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.99
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-5-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-5-[3-(1,3-difluoropropan-2-yloxy)propylamino]pent-4-enenitrile?

The IUPAC name of (E)-5-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-5-[3-(1,3-difluoropropan-2-yloxy)propylamino]pent-4-enenitrile (CID 142988423) is (E)-5-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-5-[3-(1,3-difluoropropan-2-yloxy)propylamino]pent-4-enenitrile.

What is the SMILES notation for (E)-5-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-5-[3-(1,3-difluoropropan-2-yloxy)propylamino]pent-4-enenitrile?

The canonical SMILES for (E)-5-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-5-[3-(1,3-difluoropropan-2-yloxy)propylamino]pent-4-enenitrile is N#CCC/C=C(\NCCCOC(CF)CF)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1.

What is the InChIKey of (E)-5-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-5-[3-(1,3-difluoropropan-2-yloxy)propylamino]pent-4-enenitrile?

The InChIKey is WNWVPVMGECUZRW-RREIPUBJSA-N. The full InChI is InChI=1S/C24H30ClF2N5O2/c25-19-9-7-18(8-10-19)24-21(31-13-3-6-23(31)33)17-32(30-24)22(5-1-2-11-28)29-12-4-14-34-20(15-26)16-27/h5,7-10,20-21,29H,1-4,6,12-17H2/b22-5+.

What are the key properties of (E)-5-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-5-[3-(1,3-difluoropropan-2-yloxy)propylamino]pent-4-enenitrile?

(E)-5-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-5-[3-(1,3-difluoropropan-2-yloxy)propylamino]pent-4-enenitrile has a molecular weight of 493.99 g/mol, XLogP of 3.80, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-5-[3-(1,3-difluoropropan-2-yloxy)propylamino]pent-4-enenitrile is sourced from PubChem (CID 142988423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).