N'-[3-(4-tert-butylcyclohexyl)oxypropyl]-5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide

C28H39ClN6O2 — CID 142680615

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

N'-[3-(4-tert-butylcyclohexyl)oxypropyl]-5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 142680615) has the molecular formula C28H39ClN6O2 and a molecular weight of 527.11 g/mol. Its IUPAC name is N'-[3-(4-tert-butylcyclohexyl)oxypropyl]-5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

• Compound Name: N'-[3-(4-tert-butylcyclohexyl)oxypropyl]-5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
• PubChem CID: 142680615
• Molecular Formula: C28H39ClN6O2
• Molecular Weight: 527.11 g/mol
• Exact Mass: 526.28
• IUPAC Name: N'-[3-(4-tert-butylcyclohexyl)oxypropyl]-5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
• SMILES: CC(C)(C)C1CCC(OCCC/N=C(\NC#N)N2CC(N3CCCC3=O)C(c3ccc(Cl)cc3)=N2)CC1
• InChI: InChI=1S/C28H39ClN6O2/c1-28(2,3)21-9-13-23(14-10-21)37-17-5-15-31-27(32-19-30)35-18-24(34-16-4-6-25(34)36)26(33-35)20-7-11-22(29)12-8-20/h7-8,11-12,21,23-24H,4-6,9-10,13-18H2,1-3H3,(H,31,32)
• InChIKey: PYWDIOQCPOAMLL-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 93.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.11
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-[3-(4-tert-butylcyclohexyl)oxypropyl]-5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?

The IUPAC name of N'-[3-(4-tert-butylcyclohexyl)oxypropyl]-5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide (CID 142680615) is N'-[3-(4-tert-butylcyclohexyl)oxypropyl]-5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide.

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

The canonical SMILES for N'-[3-(4-tert-butylcyclohexyl)oxypropyl]-5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide is CC(C)(C)C1CCC(OCCC/N=C(\NC#N)N2CC(N3CCCC3=O)C(c3ccc(Cl)cc3)=N2)CC1.

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

The InChIKey is PYWDIOQCPOAMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClN6O2/c1-28(2,3)21-9-13-23(14-10-21)37-17-5-15-31-27(32-19-30)35-18-24(34-16-4-6-25(34)36)26(33-35)20-7-11-22(29)12-8-20/h7-8,11-12,21,23-24H,4-6,9-10,13-18H2,1-3H3,(H,31,32).

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

N'-[3-(4-tert-butylcyclohexyl)oxypropyl]-5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 527.11 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-(4-tert-butylcyclohexyl)oxypropyl]-5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 142680615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).