[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

C27H26N4O3 — CID 16617777

IUPAC[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESCC(C)(C)c1cc(NC(=O)COC(=O)/C=C/c2cccc3cccnc23)n(-c2ccccc2)n1
InChIInChI=1S/C27H26N4O3/c1-27(2,3)22-17-23(31(30-22)21-12-5-4-6-13-21)29-24(32)18-34-25(33)15-14-20-10-7-9-19-11-8-16-28-26(19)20/h4-17H,18H2,1-3H3,(H,29,32)/b15-14+
InChIKeyXBXMQFJTZOJUEE-CCEZHUSRSA-N
MW454.53 g/mol
LogP4.91
Rot. Bonds6

About [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16617777) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16617777
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESCC(C)(C)c1cc(NC(=O)COC(=O)/C=C/c2cccc3cccnc23)n(-c2ccccc2)n1
InChIInChI=1S/C27H26N4O3/c1-27(2,3)22-17-23(31(30-22)21-12-5-4-6-13-21)29-24(32)18-34-25(33)15-14-20-10-7-9-19-11-8-16-28-26(19)20/h4-17H,18H2,1-3H3,(H,29,32)/b15-14+
InChIKeyXBXMQFJTZOJUEE-CCEZHUSRSA-N
XLogP4.91
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608076
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methylbenzoate
CID 7793614
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607687
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-phenoxyacetate
CID 7696915
(3,3-dimethyl-2-oxobutyl) (E)-3-quinolin-8-ylprop-2-enoate
CID 16607648
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-fluorobenzoate
CID 4855757
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608276
[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607830
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607705
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617741
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607846
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607710

Frequently Asked Questions

What is the IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (CID 16617777) is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is CC(C)(C)c1cc(NC(=O)COC(=O)/C=C/c2cccc3cccnc23)n(-c2ccccc2)n1.
What is the InChIKey of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is XBXMQFJTZOJUEE-CCEZHUSRSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-27(2,3)22-17-23(31(30-22)21-12-5-4-6-13-21)29-24(32)18-34-25(33)15-14-20-10-7-9-19-11-8-16-28-26(19)20/h4-17H,18H2,1-3H3,(H,29,32)/b15-14+.
What are the key properties of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 454.53 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16617777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).