acetylene;1-cyclohexyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethane;1-fluoro-4-methylbenzene

C34H46FN3O2 — CID 145479686

About acetylene;1-cyclohexyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethane;1-fluoro-4-methylbenzene

acetylene;1-cyclohexyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethane;1-fluoro-4-methylbenzene (PubChem CID 145479686) has the molecular formula C34H46FN3O2 and a molecular weight of 547.76 g/mol. Its IUPAC name is acetylene;1-cyclohexyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethane;1-fluoro-4-methylbenzene.

Molecular Properties

• Compound Name: acetylene;1-cyclohexyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethane;1-fluoro-4-methylbenzene
• PubChem CID: 145479686
• Molecular Formula: C34H46FN3O2
• Molecular Weight: 547.76 g/mol
• Exact Mass: 547.36
• IUPAC Name: acetylene;1-cyclohexyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethane;1-fluoro-4-methylbenzene
• SMILES: C#C.CC.Cc1ccc(F)cc1.O=C(N[C@@H](CO)c1ccccc1)c1nn(C2CCCCC2)c2c1CCCCC2
• InChI: InChI=1S/C23H31N3O2.C7H7F.C2H6.C2H2/c27-16-20(17-10-4-1-5-11-17)24-23(28)22-19-14-8-3-9-15-21(19)26(25-22)18-12-6-2-7-13-18;1-6-2-4-7(8)5-3-6;2*1-2/h1,4-5,10-11,18,20,27H,2-3,6-9,12-16H2,(H,24,28);2-5H,1H3;1-2H3;1-2H/t20-;;;/m0.../s1
• InChIKey: VKTAHDCPMAAHRK-MLQCRBJCSA-N
• XLogP: 7.53
• TPSA: 67.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.76
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;1-cyclohexyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethane;1-fluoro-4-methylbenzene?

The IUPAC name of acetylene;1-cyclohexyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethane;1-fluoro-4-methylbenzene (CID 145479686) is acetylene;1-cyclohexyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethane;1-fluoro-4-methylbenzene.

What is the SMILES notation for acetylene;1-cyclohexyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethane;1-fluoro-4-methylbenzene?

The canonical SMILES for acetylene;1-cyclohexyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethane;1-fluoro-4-methylbenzene is C#C.CC.Cc1ccc(F)cc1.O=C(N[C@@H](CO)c1ccccc1)c1nn(C2CCCCC2)c2c1CCCCC2.

What is the InChIKey of acetylene;1-cyclohexyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethane;1-fluoro-4-methylbenzene?

The InChIKey is VKTAHDCPMAAHRK-MLQCRBJCSA-N. The full InChI is InChI=1S/C23H31N3O2.C7H7F.C2H6.C2H2/c27-16-20(17-10-4-1-5-11-17)24-23(28)22-19-14-8-3-9-15-21(19)26(25-22)18-12-6-2-7-13-18;1-6-2-4-7(8)5-3-6;2*1-2/h1,4-5,10-11,18,20,27H,2-3,6-9,12-16H2,(H,24,28);2-5H,1H3;1-2H3;1-2H/t20-;;;/m0.../s1.

What are the key properties of acetylene;1-cyclohexyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethane;1-fluoro-4-methylbenzene?

acetylene;1-cyclohexyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethane;1-fluoro-4-methylbenzene has a molecular weight of 547.76 g/mol, XLogP of 7.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;1-cyclohexyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethane;1-fluoro-4-methylbenzene is sourced from PubChem (CID 145479686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).