1-[4-[4-(5,6-dimethyl-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

C29H31N7O — CID 174275752

About 1-[4-[4-(5,6-dimethyl-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-(5,6-dimethyl-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 174275752) has the molecular formula C29H31N7O and a molecular weight of 493.62 g/mol. Its IUPAC name is 1-[4-[4-(5,6-dimethyl-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-(5,6-dimethyl-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 174275752
• Molecular Formula: C29H31N7O
• Molecular Weight: 493.62 g/mol
• Exact Mass: 493.26
• IUPAC Name: 1-[4-[4-(5,6-dimethyl-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(n2nc(-c3ccc4c(cnn4C)c3)c(-c3c(C)c(C)cc4[nH]ncc34)c2C)CC1
• InChI: InChI=1S/C29H31N7O/c1-6-26(37)35-11-9-22(10-12-35)36-19(4)28(27-18(3)17(2)13-24-23(27)16-30-32-24)29(33-36)20-7-8-25-21(14-20)15-31-34(25)5/h6-8,13-16,22H,1,9-12H2,2-5H3,(H,30,32)
• InChIKey: AXGFWYRJFHQDCL-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 84.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.62
LogP ≤ 5	5.25
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 1-[4-[4-(5,6-dimethyl-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-(5,6-dimethyl-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 174275752) is 1-[4-[4-(5,6-dimethyl-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-(5,6-dimethyl-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-(5,6-dimethyl-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(-c3ccc4c(cnn4C)c3)c(-c3c(C)c(C)cc4[nH]ncc34)c2C)CC1.

What is the InChIKey of 1-[4-[4-(5,6-dimethyl-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is AXGFWYRJFHQDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O/c1-6-26(37)35-11-9-22(10-12-35)36-19(4)28(27-18(3)17(2)13-24-23(27)16-30-32-24)29(33-36)20-7-8-25-21(14-20)15-31-34(25)5/h6-8,13-16,22H,1,9-12H2,2-5H3,(H,30,32).

What are the key properties of 1-[4-[4-(5,6-dimethyl-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[4-(5,6-dimethyl-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 493.62 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(5,6-dimethyl-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 174275752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).