[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

C25H22N4O3 — CID 16608076

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)/C=C/c1cccc2cccnc12
InChIInChI=1S/C25H22N4O3/c1-17-24(18(2)29(28-17)21-11-4-3-5-12-21)27-22(30)16-32-23(31)14-13-20-9-6-8-19-10-7-15-26-25(19)20/h3-15H,16H2,1-2H3,(H,27,30)/b14-13+
InChIKeyUBVSMPNLAYKSSW-BUHFOSPRSA-N
MW426.48 g/mol
LogP4.23
Rot. Bonds6

About [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16608076) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16608076
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)/C=C/c1cccc2cccnc12
InChIInChI=1S/C25H22N4O3/c1-17-24(18(2)29(28-17)21-11-4-3-5-12-21)27-22(30)16-32-23(31)14-13-20-9-6-8-19-10-7-15-26-25(19)20/h3-15H,16H2,1-2H3,(H,27,30)/b14-13+
InChIKeyUBVSMPNLAYKSSW-BUHFOSPRSA-N
XLogP4.23
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860706
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617777
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849371
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617741
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-pent-2-enoate
CID 8673432
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 6219875
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607687
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 71953349
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 40577688
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607705
[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607830
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607846

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (CID 16608076) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)/C=C/c1cccc2cccnc12.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is UBVSMPNLAYKSSW-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-17-24(18(2)29(28-17)21-11-4-3-5-12-21)27-22(30)16-32-23(31)14-13-20-9-6-8-19-10-7-15-26-25(19)20/h3-15H,16H2,1-2H3,(H,27,30)/b14-13+.
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 426.48 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16608076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).