N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide

C25H18N6O2S — CID 23973167

About N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide

N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide (PubChem CID 23973167) has the molecular formula C25H18N6O2S and a molecular weight of 466.53 g/mol. Its IUPAC name is N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide.

Molecular Properties

• Compound Name: N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide
• PubChem CID: 23973167
• Molecular Formula: C25H18N6O2S
• Molecular Weight: 466.53 g/mol
• Exact Mass: 466.12
• IUPAC Name: N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide
• SMILES: O=C(CCSc1nnc2c(n1)-c1cccc3cccc-2c13)Nc1cc(=O)n(-c2ccccc2)[nH]1
• InChI: InChI=1S/C25H18N6O2S/c32-20(26-19-14-21(33)31(30-19)16-8-2-1-3-9-16)12-13-34-25-27-23-17-10-4-6-15-7-5-11-18(22(15)17)24(23)28-29-25/h1-11,14,30H,12-13H2,(H,26,32)
• InChIKey: COJGKIQNTCESPC-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.53
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide?

The IUPAC name of N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide (CID 23973167) is N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide.

What is the SMILES notation for N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide?

The canonical SMILES for N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide is O=C(CCSc1nnc2c(n1)-c1cccc3cccc-2c13)Nc1cc(=O)n(-c2ccccc2)[nH]1.

What is the InChIKey of N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide?

The InChIKey is COJGKIQNTCESPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O2S/c32-20(26-19-14-21(33)31(30-19)16-8-2-1-3-9-16)12-13-34-25-27-23-17-10-4-6-15-7-5-11-18(22(15)17)24(23)28-29-25/h1-11,14,30H,12-13H2,(H,26,32).

What are the key properties of N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide?

N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide has a molecular weight of 466.53 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide is sourced from PubChem (CID 23973167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).