2-(3,5-dimethylpyrazol-1-yl)ethyl N-[4-[(E)-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]prop-2-enoyl]phenyl]carbamate

C27H32N6O3 — CID 69309125

About 2-(3,5-dimethylpyrazol-1-yl)ethyl N-[4-[(E)-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]prop-2-enoyl]phenyl]carbamate

2-(3,5-dimethylpyrazol-1-yl)ethyl N-[4-[(E)-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]prop-2-enoyl]phenyl]carbamate (PubChem CID 69309125) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)ethyl N-[4-[(E)-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]prop-2-enoyl]phenyl]carbamate.

Molecular Properties

• Compound Name: 2-(3,5-dimethylpyrazol-1-yl)ethyl N-[4-[(E)-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]prop-2-enoyl]phenyl]carbamate
• PubChem CID: 69309125
• Molecular Formula: C27H32N6O3
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.25
• IUPAC Name: 2-(3,5-dimethylpyrazol-1-yl)ethyl N-[4-[(E)-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]prop-2-enoyl]phenyl]carbamate
• SMILES: Cc1cc(C)n(CCOC(=O)Nc2ccc(C(=O)/C=C/c3cccc(N4CCN(C)CC4)n3)cc2)n1
• InChI: InChI=1S/C27H32N6O3/c1-20-19-21(2)33(30-20)17-18-36-27(35)29-24-9-7-22(8-10-24)25(34)12-11-23-5-4-6-26(28-23)32-15-13-31(3)14-16-32/h4-12,19H,13-18H2,1-3H3,(H,29,35)/b12-11+
• InChIKey: GQMBWIZXWWLPTL-VAWYXSNFSA-N
• XLogP: 3.79
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)ethyl N-[4-[(E)-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]prop-2-enoyl]phenyl]carbamate?

The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)ethyl N-[4-[(E)-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]prop-2-enoyl]phenyl]carbamate (CID 69309125) is 2-(3,5-dimethylpyrazol-1-yl)ethyl N-[4-[(E)-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]prop-2-enoyl]phenyl]carbamate.

What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)ethyl N-[4-[(E)-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]prop-2-enoyl]phenyl]carbamate?

The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)ethyl N-[4-[(E)-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]prop-2-enoyl]phenyl]carbamate is Cc1cc(C)n(CCOC(=O)Nc2ccc(C(=O)/C=C/c3cccc(N4CCN(C)CC4)n3)cc2)n1.

What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)ethyl N-[4-[(E)-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]prop-2-enoyl]phenyl]carbamate?

The InChIKey is GQMBWIZXWWLPTL-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-20-19-21(2)33(30-20)17-18-36-27(35)29-24-9-7-22(8-10-24)25(34)12-11-23-5-4-6-26(28-23)32-15-13-31(3)14-16-32/h4-12,19H,13-18H2,1-3H3,(H,29,35)/b12-11+.

What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)ethyl N-[4-[(E)-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]prop-2-enoyl]phenyl]carbamate?

2-(3,5-dimethylpyrazol-1-yl)ethyl N-[4-[(E)-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]prop-2-enoyl]phenyl]carbamate has a molecular weight of 488.59 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylpyrazol-1-yl)ethyl N-[4-[(E)-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]prop-2-enoyl]phenyl]carbamate is sourced from PubChem (CID 69309125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).