N'-[2-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide

C24H25ClF2N6O — CID 142988372

About N'-[2-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide

N'-[2-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 142988372) has the molecular formula C24H25ClF2N6O and a molecular weight of 486.95 g/mol. Its IUPAC name is N'-[2-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

• Compound Name: N'-[2-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
• PubChem CID: 142988372
• Molecular Formula: C24H25ClF2N6O
• Molecular Weight: 486.95 g/mol
• Exact Mass: 486.17
• IUPAC Name: N'-[2-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
• SMILES: CC1CC(Cl)=CC=C1CC/N=C(\NC#N)N1CC(N2CCCC2=O)C(c2ccc(F)cc2F)=N1
• InChI: InChI=1S/C24H25ClF2N6O/c1-15-11-17(25)5-4-16(15)8-9-29-24(30-14-28)33-13-21(32-10-2-3-22(32)34)23(31-33)19-7-6-18(26)12-20(19)27/h4-7,12,15,21H,2-3,8-11,13H2,1H3,(H,29,30)
• InChIKey: LMQVWLBSBGHEJR-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 84.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.95
LogP ≤ 5	3.88
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-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?

The IUPAC name of N'-[2-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide (CID 142988372) is N'-[2-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)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-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?

The canonical SMILES for N'-[2-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide is CC1CC(Cl)=CC=C1CC/N=C(\NC#N)N1CC(N2CCCC2=O)C(c2ccc(F)cc2F)=N1.

What is the InChIKey of N'-[2-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?

The InChIKey is LMQVWLBSBGHEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N6O/c1-15-11-17(25)5-4-16(15)8-9-29-24(30-14-28)33-13-21(32-10-2-3-22(32)34)23(31-33)19-7-6-18(26)12-20(19)27/h4-7,12,15,21H,2-3,8-11,13H2,1H3,(H,29,30).

What are the key properties of N'-[2-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?

N'-[2-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 486.95 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 142988372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).