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

C23H29ClN6O — CID 142988313

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

5-(4-chlorophenyl)-N-cyano-N'-(2,4-dimethylcyclohexyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 142988313) has the molecular formula C23H29ClN6O and a molecular weight of 440.98 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-cyano-N'-(2,4-dimethylcyclohexyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-N-cyano-N'-(2,4-dimethylcyclohexyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
• PubChem CID: 142988313
• Molecular Formula: C23H29ClN6O
• Molecular Weight: 440.98 g/mol
• Exact Mass: 440.21
• IUPAC Name: 5-(4-chlorophenyl)-N-cyano-N'-(2,4-dimethylcyclohexyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
• SMILES: CC1CCC(/N=C(\NC#N)N2CC(N3CCCC3=O)C(c3ccc(Cl)cc3)=N2)C(C)C1
• InChI: InChI=1S/C23H29ClN6O/c1-15-5-10-19(16(2)12-15)27-23(26-14-25)30-13-20(29-11-3-4-21(29)31)22(28-30)17-6-8-18(24)9-7-17/h6-9,15-16,19-20H,3-5,10-13H2,1-2H3,(H,26,27)
• InChIKey: DIZPQAHZTHIYJN-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 84.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.98
LogP ≤ 5	3.60
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 5-(4-chlorophenyl)-N-cyano-N'-(2,4-dimethylcyclohexyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?

The IUPAC name of 5-(4-chlorophenyl)-N-cyano-N'-(2,4-dimethylcyclohexyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide (CID 142988313) is 5-(4-chlorophenyl)-N-cyano-N'-(2,4-dimethylcyclohexyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide.

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

The canonical SMILES for 5-(4-chlorophenyl)-N-cyano-N'-(2,4-dimethylcyclohexyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide is CC1CCC(/N=C(\NC#N)N2CC(N3CCCC3=O)C(c3ccc(Cl)cc3)=N2)C(C)C1.

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

The InChIKey is DIZPQAHZTHIYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O/c1-15-5-10-19(16(2)12-15)27-23(26-14-25)30-13-20(29-11-3-4-21(29)31)22(28-30)17-6-8-18(24)9-7-17/h6-9,15-16,19-20H,3-5,10-13H2,1-2H3,(H,26,27).

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

5-(4-chlorophenyl)-N-cyano-N'-(2,4-dimethylcyclohexyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 440.98 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-N-cyano-N'-(2,4-dimethylcyclohexyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 142988313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).