1-[4-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

C32H42Cl2N8O2 — CID 167265594

About 1-[4-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 167265594) has the molecular formula C32H42Cl2N8O2 and a molecular weight of 641.65 g/mol. Its IUPAC name is 1-[4-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 167265594
• Molecular Formula: C32H42Cl2N8O2
• Molecular Weight: 641.65 g/mol
• Exact Mass: 640.28
• IUPAC Name: 1-[4-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(n2nc(N3CCC(C(=O)N4CCN(C)CC4)CC3(C)C)c(-c3c(Cl)c(Cl)cc4[nH]ncc34)c2C)CC1
• InChI: InChI=1S/C32H42Cl2N8O2/c1-6-26(43)39-10-8-22(9-11-39)42-20(2)27(28-23-19-35-36-25(23)17-24(33)29(28)34)30(37-42)41-12-7-21(18-32(41,3)4)31(44)40-15-13-38(5)14-16-40/h6,17,19,21-22H,1,7-16,18H2,2-5H3,(H,35,36)
• InChIKey: CEJSPCGNJDJFEY-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 93.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.65
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 167265594) is 1-[4-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(N3CCC(C(=O)N4CCN(C)CC4)CC3(C)C)c(-c3c(Cl)c(Cl)cc4[nH]ncc34)c2C)CC1.

What is the InChIKey of 1-[4-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is CEJSPCGNJDJFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42Cl2N8O2/c1-6-26(43)39-10-8-22(9-11-39)42-20(2)27(28-23-19-35-36-25(23)17-24(33)29(28)34)30(37-42)41-12-7-21(18-32(41,3)4)31(44)40-15-13-38(5)14-16-40/h6,17,19,21-22H,1,7-16,18H2,2-5H3,(H,35,36).

What are the key properties of 1-[4-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 641.65 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167265594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).