5-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-pyrazole

C41H42N2 — CID 162484595

About 5-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-pyrazole

5-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-pyrazole (PubChem CID 162484595) has the molecular formula C41H42N2 and a molecular weight of 562.80 g/mol. Its IUPAC name is 5-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-pyrazole.

Molecular Properties

• Compound Name: 5-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-pyrazole
• PubChem CID: 162484595
• Molecular Formula: C41H42N2
• Molecular Weight: 562.80 g/mol
• Exact Mass: 562.33
• IUPAC Name: 5-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-pyrazole
• SMILES: C#Cc1ccc(CC2CCC(C(C(=C)CCc3ccccc3)c3ccc(C4=CC(C)C=C4)cc3)CC2)cc1-c1ccn[nH]1
• InChI: InChI=1S/C41H42N2/c1-4-34-17-15-33(28-39(34)40-24-25-42-43-40)27-32-13-18-36(19-14-32)41(30(3)11-12-31-8-6-5-7-9-31)37-22-20-35(21-23-37)38-16-10-29(2)26-38/h1,5-10,15-17,20-26,28-29,32,36,41H,3,11-14,18-19,27H2,2H3,(H,42,43)
• InChIKey: HYHFWZWPBOEIGP-UHFFFAOYSA-N
• XLogP: 9.97
• TPSA: 28.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.80
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-pyrazole?

The IUPAC name of 5-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-pyrazole (CID 162484595) is 5-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-pyrazole.

What is the SMILES notation for 5-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-pyrazole?

The canonical SMILES for 5-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-pyrazole is C#Cc1ccc(CC2CCC(C(C(=C)CCc3ccccc3)c3ccc(C4=CC(C)C=C4)cc3)CC2)cc1-c1ccn[nH]1.

What is the InChIKey of 5-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-pyrazole?

The InChIKey is HYHFWZWPBOEIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N2/c1-4-34-17-15-33(28-39(34)40-24-25-42-43-40)27-32-13-18-36(19-14-32)41(30(3)11-12-31-8-6-5-7-9-31)37-22-20-35(21-23-37)38-16-10-29(2)26-38/h1,5-10,15-17,20-26,28-29,32,36,41H,3,11-14,18-19,27H2,2H3,(H,42,43).

What are the key properties of 5-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-pyrazole?

5-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-pyrazole has a molecular weight of 562.80 g/mol, XLogP of 9.97, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-pyrazole is sourced from PubChem (CID 162484595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).