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

C21H20F2N6OS — CID 142988517

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

N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-thiophen-2-ylethyl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 142988517) has the molecular formula C21H20F2N6OS and a molecular weight of 442.50 g/mol. Its IUPAC name is N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-thiophen-2-ylethyl)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

• Compound Name: N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-thiophen-2-ylethyl)-3,4-dihydropyrazole-2-carboximidamide
• PubChem CID: 142988517
• Molecular Formula: C21H20F2N6OS
• Molecular Weight: 442.50 g/mol
• Exact Mass: 442.14
• IUPAC Name: N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-thiophen-2-ylethyl)-3,4-dihydropyrazole-2-carboximidamide
• SMILES: N#CN/C(=N\CCc1cccs1)N1CC(N2CCCC2=O)C(c2ccc(F)cc2F)=N1
• InChI: InChI=1S/C21H20F2N6OS/c22-14-5-6-16(17(23)11-14)20-18(28-9-1-4-19(28)30)12-29(27-20)21(26-13-24)25-8-7-15-3-2-10-31-15/h2-3,5-6,10-11,18H,1,4,7-9,12H2,(H,25,26)
• InChIKey: WKWBCCCNQGWHGY-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 84.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.50
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-thiophen-2-ylethyl)-3,4-dihydropyrazole-2-carboximidamide?

The IUPAC name of N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-thiophen-2-ylethyl)-3,4-dihydropyrazole-2-carboximidamide (CID 142988517) is N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-thiophen-2-ylethyl)-3,4-dihydropyrazole-2-carboximidamide.

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

The canonical SMILES for N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-thiophen-2-ylethyl)-3,4-dihydropyrazole-2-carboximidamide is N#CN/C(=N\CCc1cccs1)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-thiophen-2-ylethyl)-3,4-dihydropyrazole-2-carboximidamide?

The InChIKey is WKWBCCCNQGWHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6OS/c22-14-5-6-16(17(23)11-14)20-18(28-9-1-4-19(28)30)12-29(27-20)21(26-13-24)25-8-7-15-3-2-10-31-15/h2-3,5-6,10-11,18H,1,4,7-9,12H2,(H,25,26).

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

N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-thiophen-2-ylethyl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 442.50 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-thiophen-2-ylethyl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 142988517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).