1-[4-[4-(5-chloro-6-methyl-2,3-dihydro-1H-indazol-4-yl)-3-[4-[(2-methoxyethylamino)methyl]cyclohexa-1,5-dien-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

C30H39ClN6O2 — CID 156512576

About 1-[4-[4-(5-chloro-6-methyl-2,3-dihydro-1H-indazol-4-yl)-3-[4-[(2-methoxyethylamino)methyl]cyclohexa-1,5-dien-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-(5-chloro-6-methyl-2,3-dihydro-1H-indazol-4-yl)-3-[4-[(2-methoxyethylamino)methyl]cyclohexa-1,5-dien-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 156512576) has the molecular formula C30H39ClN6O2 and a molecular weight of 551.14 g/mol. Its IUPAC name is 1-[4-[4-(5-chloro-6-methyl-2,3-dihydro-1H-indazol-4-yl)-3-[4-[(2-methoxyethylamino)methyl]cyclohexa-1,5-dien-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-(5-chloro-6-methyl-2,3-dihydro-1H-indazol-4-yl)-3-[4-[(2-methoxyethylamino)methyl]cyclohexa-1,5-dien-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 156512576
• Molecular Formula: C30H39ClN6O2
• Molecular Weight: 551.14 g/mol
• Exact Mass: 550.28
• IUPAC Name: 1-[4-[4-(5-chloro-6-methyl-2,3-dihydro-1H-indazol-4-yl)-3-[4-[(2-methoxyethylamino)methyl]cyclohexa-1,5-dien-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(n2nc(C3=CCC(CNCCOC)C=C3)c(-c3c(Cl)c(C)cc4c3CNN4)c2C)CC1
• InChI: InChI=1S/C30H39ClN6O2/c1-5-26(38)36-13-10-23(11-14-36)37-20(3)27(28-24-18-33-34-25(24)16-19(2)29(28)31)30(35-37)22-8-6-21(7-9-22)17-32-12-15-39-4/h5-6,8-9,16,21,23,32-34H,1,7,10-15,17-18H2,2-4H3
• InChIKey: GNBMNAGFTFIDCJ-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 83.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.14
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(5-chloro-6-methyl-2,3-dihydro-1H-indazol-4-yl)-3-[4-[(2-methoxyethylamino)methyl]cyclohexa-1,5-dien-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-(5-chloro-6-methyl-2,3-dihydro-1H-indazol-4-yl)-3-[4-[(2-methoxyethylamino)methyl]cyclohexa-1,5-dien-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 156512576) is 1-[4-[4-(5-chloro-6-methyl-2,3-dihydro-1H-indazol-4-yl)-3-[4-[(2-methoxyethylamino)methyl]cyclohexa-1,5-dien-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[4-(5-chloro-6-methyl-2,3-dihydro-1H-indazol-4-yl)-3-[4-[(2-methoxyethylamino)methyl]cyclohexa-1,5-dien-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(C3=CCC(CNCCOC)C=C3)c(-c3c(Cl)c(C)cc4c3CNN4)c2C)CC1.

What is the InChIKey of 1-[4-[4-(5-chloro-6-methyl-2,3-dihydro-1H-indazol-4-yl)-3-[4-[(2-methoxyethylamino)methyl]cyclohexa-1,5-dien-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is GNBMNAGFTFIDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN6O2/c1-5-26(38)36-13-10-23(11-14-36)37-20(3)27(28-24-18-33-34-25(24)16-19(2)29(28)31)30(35-37)22-8-6-21(7-9-22)17-32-12-15-39-4/h5-6,8-9,16,21,23,32-34H,1,7,10-15,17-18H2,2-4H3.

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

1-[4-[4-(5-chloro-6-methyl-2,3-dihydro-1H-indazol-4-yl)-3-[4-[(2-methoxyethylamino)methyl]cyclohexa-1,5-dien-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 551.14 g/mol, XLogP of 4.80, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(5-chloro-6-methyl-2,3-dihydro-1H-indazol-4-yl)-3-[4-[(2-methoxyethylamino)methyl]cyclohexa-1,5-dien-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156512576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).