2-[3-[4-[2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

C25H28N8O — CID 136639229

About 2-[3-[4-[2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

2-[3-[4-[2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 136639229) has the molecular formula C25H28N8O and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[3-[4-[2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
• PubChem CID: 136639229
• Molecular Formula: C25H28N8O
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.24
• IUPAC Name: 2-[3-[4-[2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
• SMILES: CC(C)C(c1ccc(Nc2nn(C3CCCCC3C#N)c3cc[nH]c(=O)c23)cc1)n1nccn1
• InChI: InChI=1S/C25H28N8O/c1-16(2)23(33-28-13-14-29-33)17-7-9-19(10-8-17)30-24-22-21(11-12-27-25(22)34)32(31-24)20-6-4-3-5-18(20)15-26/h7-14,16,18,20,23H,3-6H2,1-2H3,(H,27,34)(H,30,31)
• InChIKey: BFEYDXASQIJAFX-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 117.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The IUPAC name of 2-[3-[4-[2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (CID 136639229) is 2-[3-[4-[2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

What is the SMILES notation for 2-[3-[4-[2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The canonical SMILES for 2-[3-[4-[2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is CC(C)C(c1ccc(Nc2nn(C3CCCCC3C#N)c3cc[nH]c(=O)c23)cc1)n1nccn1.

What is the InChIKey of 2-[3-[4-[2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The InChIKey is BFEYDXASQIJAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O/c1-16(2)23(33-28-13-14-29-33)17-7-9-19(10-8-17)30-24-22-21(11-12-27-25(22)34)32(31-24)20-6-4-3-5-18(20)15-26/h7-14,16,18,20,23H,3-6H2,1-2H3,(H,27,34)(H,30,31).

What are the key properties of 2-[3-[4-[2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

2-[3-[4-[2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 456.55 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 136639229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).