5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carbonitrile

C26H24ClN7O — CID 156512417

About 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carbonitrile

5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carbonitrile (PubChem CID 156512417) has the molecular formula C26H24ClN7O and a molecular weight of 485.98 g/mol. Its IUPAC name is 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carbonitrile
• PubChem CID: 156512417
• Molecular Formula: C26H24ClN7O
• Molecular Weight: 485.98 g/mol
• Exact Mass: 485.17
• IUPAC Name: 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CCC(n2nc(-c3cncc(C#N)c3)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1
• InChI: InChI=1S/C26H24ClN7O/c1-4-22(35)33-7-5-19(6-8-33)34-16(3)23(26(32-34)18-10-17(11-28)12-29-13-18)24-20-14-30-31-21(20)9-15(2)25(24)27/h4,9-10,12-14,19H,1,5-8H2,2-3H3,(H,30,31)
• InChIKey: GEONVQXHOQRWBJ-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 103.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.98
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carbonitrile (CID 156512417) is 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carbonitrile is C=CC(=O)N1CCC(n2nc(-c3cncc(C#N)c3)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1.

What is the InChIKey of 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carbonitrile?

The InChIKey is GEONVQXHOQRWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN7O/c1-4-22(35)33-7-5-19(6-8-33)34-16(3)23(26(32-34)18-10-17(11-28)12-29-13-18)24-20-14-30-31-21(20)9-15(2)25(24)27/h4,9-10,12-14,19H,1,5-8H2,2-3H3,(H,30,31).

What are the key properties of 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carbonitrile?

5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carbonitrile has a molecular weight of 485.98 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 156512417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).