1-[5-[3-[(2S)-4-acetyl-2-ethyl-2-methylpiperazin-1-yl]-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]azocan-1-yl]prop-2-en-1-one

C31H42ClN7O2 — CID 166542525

About 1-[5-[3-[(2S)-4-acetyl-2-ethyl-2-methylpiperazin-1-yl]-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]azocan-1-yl]prop-2-en-1-one

1-[5-[3-[(2S)-4-acetyl-2-ethyl-2-methylpiperazin-1-yl]-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]azocan-1-yl]prop-2-en-1-one (PubChem CID 166542525) has the molecular formula C31H42ClN7O2 and a molecular weight of 580.18 g/mol. Its IUPAC name is 1-[5-[3-[(2S)-4-acetyl-2-ethyl-2-methylpiperazin-1-yl]-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]azocan-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[5-[3-[(2S)-4-acetyl-2-ethyl-2-methylpiperazin-1-yl]-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]azocan-1-yl]prop-2-en-1-one
• PubChem CID: 166542525
• Molecular Formula: C31H42ClN7O2
• Molecular Weight: 580.18 g/mol
• Exact Mass: 579.31
• IUPAC Name: 1-[5-[3-[(2S)-4-acetyl-2-ethyl-2-methylpiperazin-1-yl]-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]azocan-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(n2nc(N3CCN(C(C)=O)C[C@]3(C)CC)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CCC1
• InChI: InChI=1S/C31H42ClN7O2/c1-7-26(41)36-13-9-11-23(12-10-14-36)39-21(4)27(28-24-18-33-34-25(24)17-20(3)29(28)32)30(35-39)38-16-15-37(22(5)40)19-31(38,6)8-2/h7,17-18,23H,1,8-16,19H2,2-6H3,(H,33,34)/t31-/m0/s1
• InChIKey: KTTZGBZUHSUONS-HKBQPEDESA-N
• XLogP: 5.66
• TPSA: 90.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.18
LogP ≤ 5	5.66
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-[5-[3-[(2S)-4-acetyl-2-ethyl-2-methylpiperazin-1-yl]-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]azocan-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[5-[3-[(2S)-4-acetyl-2-ethyl-2-methylpiperazin-1-yl]-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]azocan-1-yl]prop-2-en-1-one (CID 166542525) is 1-[5-[3-[(2S)-4-acetyl-2-ethyl-2-methylpiperazin-1-yl]-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]azocan-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[5-[3-[(2S)-4-acetyl-2-ethyl-2-methylpiperazin-1-yl]-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]azocan-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[5-[3-[(2S)-4-acetyl-2-ethyl-2-methylpiperazin-1-yl]-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]azocan-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2nc(N3CCN(C(C)=O)C[C@]3(C)CC)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CCC1.

What is the InChIKey of 1-[5-[3-[(2S)-4-acetyl-2-ethyl-2-methylpiperazin-1-yl]-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]azocan-1-yl]prop-2-en-1-one?

The InChIKey is KTTZGBZUHSUONS-HKBQPEDESA-N. The full InChI is InChI=1S/C31H42ClN7O2/c1-7-26(41)36-13-9-11-23(12-10-14-36)39-21(4)27(28-24-18-33-34-25(24)17-20(3)29(28)32)30(35-39)38-16-15-37(22(5)40)19-31(38,6)8-2/h7,17-18,23H,1,8-16,19H2,2-6H3,(H,33,34)/t31-/m0/s1.

What are the key properties of 1-[5-[3-[(2S)-4-acetyl-2-ethyl-2-methylpiperazin-1-yl]-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]azocan-1-yl]prop-2-en-1-one?

1-[5-[3-[(2S)-4-acetyl-2-ethyl-2-methylpiperazin-1-yl]-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]azocan-1-yl]prop-2-en-1-one has a molecular weight of 580.18 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-[(2S)-4-acetyl-2-ethyl-2-methylpiperazin-1-yl]-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]azocan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166542525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).