[2-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methylidenecyanamide

C25H24ClFN6O2 — CID 90700628

About [2-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methylidenecyanamide

[2-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methylidenecyanamide (PubChem CID 90700628) has the molecular formula C25H24ClFN6O2 and a molecular weight of 494.96 g/mol. Its IUPAC name is [2-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methylidenecyanamide.

Molecular Properties

• Compound Name: [2-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methylidenecyanamide
• PubChem CID: 90700628
• Molecular Formula: C25H24ClFN6O2
• Molecular Weight: 494.96 g/mol
• Exact Mass: 494.16
• IUPAC Name: [2-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methylidenecyanamide
• SMILES: N#C/N=C/N1CC(OCc2ccc(F)cc2)C1N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
• InChI: InChI=1S/C25H24ClFN6O2/c26-19-7-5-18(6-8-19)24-21(32-11-1-2-23(32)34)12-33(30-24)25-22(13-31(25)16-29-15-28)35-14-17-3-9-20(27)10-4-17/h3-10,16,21-22,25H,1-2,11-14H2/b29-16+
• InChIKey: QPQVTJLTHNQRRA-MUFRIFMGSA-N
• XLogP: 3.23
• TPSA: 84.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.96
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methylidenecyanamide?

The IUPAC name of [2-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methylidenecyanamide (CID 90700628) is [2-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methylidenecyanamide.

What is the SMILES notation for [2-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methylidenecyanamide?

The canonical SMILES for [2-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methylidenecyanamide is N#C/N=C/N1CC(OCc2ccc(F)cc2)C1N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1.

What is the InChIKey of [2-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methylidenecyanamide?

The InChIKey is QPQVTJLTHNQRRA-MUFRIFMGSA-N. The full InChI is InChI=1S/C25H24ClFN6O2/c26-19-7-5-18(6-8-19)24-21(32-11-1-2-23(32)34)12-33(30-24)25-22(13-31(25)16-29-15-28)35-14-17-3-9-20(27)10-4-17/h3-10,16,21-22,25H,1-2,11-14H2/b29-16+.

What are the key properties of [2-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methylidenecyanamide?

[2-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methylidenecyanamide has a molecular weight of 494.96 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methylidenecyanamide is sourced from PubChem (CID 90700628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).