3-[3-[4-[cyclopentyl(triazol-2-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile

C27H30N8O — CID 136639257

About 3-[3-[4-[cyclopentyl(triazol-2-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile

3-[3-[4-[cyclopentyl(triazol-2-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile (PubChem CID 136639257) has the molecular formula C27H30N8O and a molecular weight of 482.59 g/mol. Its IUPAC name is 3-[3-[4-[cyclopentyl(triazol-2-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile.

Molecular Properties

• Compound Name: 3-[3-[4-[cyclopentyl(triazol-2-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile
• PubChem CID: 136639257
• Molecular Formula: C27H30N8O
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.25
• IUPAC Name: 3-[3-[4-[cyclopentyl(triazol-2-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile
• SMILES: Cc1cc(Nc2nn(C(CC#N)C3CC3)c3cc[nH]c(=O)c23)ccc1C(C1CCCC1)n1nccn1
• InChI: InChI=1S/C27H30N8O/c1-17-16-20(8-9-21(17)25(19-4-2-3-5-19)35-30-14-15-31-35)32-26-24-23(11-13-29-27(24)36)34(33-26)22(10-12-28)18-6-7-18/h8-9,11,13-16,18-19,22,25H,2-7,10H2,1H3,(H,29,36)(H,32,33)
• InChIKey: SMTCYVIKUKDWPA-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 117.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[cyclopentyl(triazol-2-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile?

The IUPAC name of 3-[3-[4-[cyclopentyl(triazol-2-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile (CID 136639257) is 3-[3-[4-[cyclopentyl(triazol-2-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile.

What is the SMILES notation for 3-[3-[4-[cyclopentyl(triazol-2-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile?

The canonical SMILES for 3-[3-[4-[cyclopentyl(triazol-2-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile is Cc1cc(Nc2nn(C(CC#N)C3CC3)c3cc[nH]c(=O)c23)ccc1C(C1CCCC1)n1nccn1.

What is the InChIKey of 3-[3-[4-[cyclopentyl(triazol-2-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile?

The InChIKey is SMTCYVIKUKDWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O/c1-17-16-20(8-9-21(17)25(19-4-2-3-5-19)35-30-14-15-31-35)32-26-24-23(11-13-29-27(24)36)34(33-26)22(10-12-28)18-6-7-18/h8-9,11,13-16,18-19,22,25H,2-7,10H2,1H3,(H,29,36)(H,32,33).

What are the key properties of 3-[3-[4-[cyclopentyl(triazol-2-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile?

3-[3-[4-[cyclopentyl(triazol-2-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile has a molecular weight of 482.59 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[cyclopentyl(triazol-2-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile is sourced from PubChem (CID 136639257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).