N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide

C23H22F2N6O — CID 142988357

About N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide

N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 142988357) has the molecular formula C23H22F2N6O and a molecular weight of 436.47 g/mol. Its IUPAC name is N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

• Compound Name: N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide
• PubChem CID: 142988357
• Molecular Formula: C23H22F2N6O
• Molecular Weight: 436.47 g/mol
• Exact Mass: 436.18
• IUPAC Name: N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide
• SMILES: N#CN/C(=N\CCc1ccccc1)N1CC(N2CCCC2=O)C(c2ccc(F)cc2F)=N1
• InChI: InChI=1S/C23H22F2N6O/c24-17-8-9-18(19(25)13-17)22-20(30-12-4-7-21(30)32)14-31(29-22)23(28-15-26)27-11-10-16-5-2-1-3-6-16/h1-3,5-6,8-9,13,20H,4,7,10-12,14H2,(H,27,28)
• InChIKey: BNMLMXBLIWCGRE-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 84.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.47
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide?

The IUPAC name of N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide (CID 142988357) is N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide.

What is the SMILES notation for N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide?

The canonical SMILES for N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide is N#CN/C(=N\CCc1ccccc1)N1CC(N2CCCC2=O)C(c2ccc(F)cc2F)=N1.

What is the InChIKey of N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide?

The InChIKey is BNMLMXBLIWCGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O/c24-17-8-9-18(19(25)13-17)22-20(30-12-4-7-21(30)32)14-31(29-22)23(28-15-26)27-11-10-16-5-2-1-3-6-16/h1-3,5-6,8-9,13,20H,4,7,10-12,14H2,(H,27,28).

What are the key properties of N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide?

N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 436.47 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 142988357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).