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

C27H32N8O — CID 137062211

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

2-[2-[3-[3-methyl-4-[2-methyl-1-(triazol-1-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile (PubChem CID 137062211) has the molecular formula C27H32N8O and a molecular weight of 484.61 g/mol. Its IUPAC name is 2-[2-[3-[3-methyl-4-[2-methyl-1-(triazol-1-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-[3-[3-methyl-4-[2-methyl-1-(triazol-1-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile
• PubChem CID: 137062211
• Molecular Formula: C27H32N8O
• Molecular Weight: 484.61 g/mol
• Exact Mass: 484.27
• IUPAC Name: 2-[2-[3-[3-methyl-4-[2-methyl-1-(triazol-1-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile
• SMILES: Cc1cc(Nc2nn(C3CCCCC3CC#N)c3cc[nH]c(=O)c23)ccc1C(C(C)C)n1ccnn1
• InChI: InChI=1S/C27H32N8O/c1-17(2)25(34-15-14-30-33-34)21-9-8-20(16-18(21)3)31-26-24-23(11-13-29-27(24)36)35(32-26)22-7-5-4-6-19(22)10-12-28/h8-9,11,13-17,19,22,25H,4-7,10H2,1-3H3,(H,29,36)(H,31,32)
• InChIKey: DYMQFDIOBVHXHN-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 117.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.61
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[2-[3-[3-methyl-4-[2-methyl-1-(triazol-1-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile (CID 137062211) is 2-[2-[3-[3-methyl-4-[2-methyl-1-(triazol-1-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile.

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

The canonical SMILES for 2-[2-[3-[3-methyl-4-[2-methyl-1-(triazol-1-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile is Cc1cc(Nc2nn(C3CCCCC3CC#N)c3cc[nH]c(=O)c23)ccc1C(C(C)C)n1ccnn1.

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

The InChIKey is DYMQFDIOBVHXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O/c1-17(2)25(34-15-14-30-33-34)21-9-8-20(16-18(21)3)31-26-24-23(11-13-29-27(24)36)35(32-26)22-7-5-4-6-19(22)10-12-28/h8-9,11,13-17,19,22,25H,4-7,10H2,1-3H3,(H,29,36)(H,31,32).

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

2-[2-[3-[3-methyl-4-[2-methyl-1-(triazol-1-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile has a molecular weight of 484.61 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[3-methyl-4-[2-methyl-1-(triazol-1-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile is sourced from PubChem (CID 137062211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).