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

C29H31ClN6O — CID 156512506

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

1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-(2-methyl-1,3-dihydroisoindol-5-yl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 156512506) has the molecular formula C29H31ClN6O and a molecular weight of 515.06 g/mol. Its IUPAC name is 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-(2-methyl-1,3-dihydroisoindol-5-yl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-(2-methyl-1,3-dihydroisoindol-5-yl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 156512506
• Molecular Formula: C29H31ClN6O
• Molecular Weight: 515.06 g/mol
• Exact Mass: 514.22
• IUPAC Name: 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-(2-methyl-1,3-dihydroisoindol-5-yl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(n2nc(-c3ccc4c(c3)CN(C)C4)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1
• InChI: InChI=1S/C29H31ClN6O/c1-5-25(37)35-10-8-22(9-11-35)36-18(3)26(27-23-14-31-32-24(23)12-17(2)28(27)30)29(33-36)19-6-7-20-15-34(4)16-21(20)13-19/h5-7,12-14,22H,1,8-11,15-16H2,2-4H3,(H,31,32)
• InChIKey: PEPBJJCVHJWPPA-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 70.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.06
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-(2-methyl-1,3-dihydroisoindol-5-yl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-(2-methyl-1,3-dihydroisoindol-5-yl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 156512506) is 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-(2-methyl-1,3-dihydroisoindol-5-yl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-(2-methyl-1,3-dihydroisoindol-5-yl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(-c3ccc4c(c3)CN(C)C4)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1.

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

The InChIKey is PEPBJJCVHJWPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O/c1-5-25(37)35-10-8-22(9-11-35)36-18(3)26(27-23-14-31-32-24(23)12-17(2)28(27)30)29(33-36)19-6-7-20-15-34(4)16-21(20)13-19/h5-7,12-14,22H,1,8-11,15-16H2,2-4H3,(H,31,32).

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

1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-(2-methyl-1,3-dihydroisoindol-5-yl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 515.06 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-(2-methyl-1,3-dihydroisoindol-5-yl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156512506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).