N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboximidamide

C24H21F5N6O — CID 142988507

About N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboximidamide

N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 142988507) has the molecular formula C24H21F5N6O and a molecular weight of 504.46 g/mol. Its IUPAC name is N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

• Compound Name: N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboximidamide
• PubChem CID: 142988507
• Molecular Formula: C24H21F5N6O
• Molecular Weight: 504.46 g/mol
• Exact Mass: 504.17
• IUPAC Name: N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboximidamide
• SMILES: N#CN/C(=N\CCc1cccc(C(F)(F)F)c1)N1CC(N2CCCC2=O)C(c2ccc(F)cc2F)=N1
• InChI: InChI=1S/C24H21F5N6O/c25-17-6-7-18(19(26)12-17)22-20(34-10-2-5-21(34)36)13-35(33-22)23(32-14-30)31-9-8-15-3-1-4-16(11-15)24(27,28)29/h1,3-4,6-7,11-12,20H,2,5,8-10,13H2,(H,31,32)
• InChIKey: GKWQIELNRILVCN-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 84.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.46
LogP ≤ 5	3.66
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-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboximidamide?

The IUPAC name of N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboximidamide (CID 142988507) is N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboximidamide.

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

The canonical SMILES for N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboximidamide is N#CN/C(=N\CCc1cccc(C(F)(F)F)c1)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-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboximidamide?

The InChIKey is GKWQIELNRILVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N6O/c25-17-6-7-18(19(26)12-17)22-20(34-10-2-5-21(34)36)13-35(33-22)23(32-14-30)31-9-8-15-3-1-4-16(11-15)24(27,28)29/h1,3-4,6-7,11-12,20H,2,5,8-10,13H2,(H,31,32).

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

N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 504.46 g/mol, XLogP of 3.66, 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-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 142988507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).