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

C28H35Cl2N7O2 — CID 167264942

About 1-[4-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(oxetan-3-yl)piperazin-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-(oxetan-3-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 167264942) has the molecular formula C28H35Cl2N7O2 and a molecular weight of 572.54 g/mol. Its IUPAC name is 1-[4-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(oxetan-3-yl)piperazin-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-(oxetan-3-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 167264942
• Molecular Formula: C28H35Cl2N7O2
• Molecular Weight: 572.54 g/mol
• Exact Mass: 571.22
• IUPAC Name: 1-[4-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(n2nc(N3CCN(C4COC4)CC3(C)C)c(-c3c(Cl)c(Cl)cc4[nH]ncc34)c2C)CC1
• InChI: InChI=1S/C28H35Cl2N7O2/c1-5-23(38)34-8-6-18(7-9-34)37-17(2)24(25-20-13-31-32-22(20)12-21(29)26(25)30)27(33-37)36-11-10-35(16-28(36,3)4)19-14-39-15-19/h5,12-13,18-19H,1,6-11,14-16H2,2-4H3,(H,31,32)
• InChIKey: GOWOAQRDKKDJRB-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 82.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.54
LogP ≤ 5	4.69
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-(oxetan-3-yl)piperazin-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-(oxetan-3-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 167264942) is 1-[4-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(oxetan-3-yl)piperazin-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-(oxetan-3-yl)piperazin-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-(oxetan-3-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(N3CCN(C4COC4)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-(oxetan-3-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is GOWOAQRDKKDJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2N7O2/c1-5-23(38)34-8-6-18(7-9-34)37-17(2)24(25-20-13-31-32-22(20)12-21(29)26(25)30)27(33-37)36-11-10-35(16-28(36,3)4)19-14-39-15-19/h5,12-13,18-19H,1,6-11,14-16H2,2-4H3,(H,31,32).

What are the key properties of 1-[4-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(oxetan-3-yl)piperazin-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-(oxetan-3-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 572.54 g/mol, XLogP of 4.69, 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-(oxetan-3-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167264942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).