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

C23H21ClF2N6O — CID 142988431

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

N'-[2-(3-chlorophenyl)ethyl]-N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 142988431) has the molecular formula C23H21ClF2N6O and a molecular weight of 470.91 g/mol. Its IUPAC name is N'-[2-(3-chlorophenyl)ethyl]-N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

• Compound Name: N'-[2-(3-chlorophenyl)ethyl]-N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
• PubChem CID: 142988431
• Molecular Formula: C23H21ClF2N6O
• Molecular Weight: 470.91 g/mol
• Exact Mass: 470.14
• IUPAC Name: N'-[2-(3-chlorophenyl)ethyl]-N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
• SMILES: N#CN/C(=N\CCc1cccc(Cl)c1)N1CC(N2CCCC2=O)C(c2ccc(F)cc2F)=N1
• InChI: InChI=1S/C23H21ClF2N6O/c24-16-4-1-3-15(11-16)8-9-28-23(29-14-27)32-13-20(31-10-2-5-21(31)33)22(30-32)18-7-6-17(25)12-19(18)26/h1,3-4,6-7,11-12,20H,2,5,8-10,13H2,(H,28,29)
• InChIKey: LYRUEVCBPVKVQW-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 84.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.91
LogP ≤ 5	3.30
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'-[2-(3-chlorophenyl)ethyl]-N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?

The IUPAC name of N'-[2-(3-chlorophenyl)ethyl]-N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide (CID 142988431) is N'-[2-(3-chlorophenyl)ethyl]-N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide.

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

The canonical SMILES for N'-[2-(3-chlorophenyl)ethyl]-N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide is N#CN/C(=N\CCc1cccc(Cl)c1)N1CC(N2CCCC2=O)C(c2ccc(F)cc2F)=N1.

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

The InChIKey is LYRUEVCBPVKVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N6O/c24-16-4-1-3-15(11-16)8-9-28-23(29-14-27)32-13-20(31-10-2-5-21(31)33)22(30-32)18-7-6-17(25)12-19(18)26/h1,3-4,6-7,11-12,20H,2,5,8-10,13H2,(H,28,29).

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

N'-[2-(3-chlorophenyl)ethyl]-N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 470.91 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(3-chlorophenyl)ethyl]-N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 142988431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).