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

C18H21N3O3 — CID 8673432

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C18H21N3O3/c1-4-5-11-17(23)24-12-16(22)19-18-13(2)20-21(14(18)3)15-9-7-6-8-10-15/h5-11H,4,12H2,1-3H3,(H,19,22)/b11-5+
InChIKeyQIELTAPOEFRBSV-VZUCSPMQSA-N
MW327.38 g/mol
LogP2.94
Rot. Bonds6

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

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-pent-2-enoate (PubChem CID 8673432) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-pent-2-enoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-pent-2-enoate
PubChem CID8673432
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C18H21N3O3/c1-4-5-11-17(23)24-12-16(22)19-18-13(2)20-21(14(18)3)15-9-7-6-8-10-15/h5-11H,4,12H2,1-3H3,(H,19,22)/b11-5+
InChIKeyQIELTAPOEFRBSV-VZUCSPMQSA-N
XLogP2.94
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 6219875
[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-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] butanoate
CID 7796847
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849371
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 7669774
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608076
4-O-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239640
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 4857375
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775838
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenylpropanoate
CID 24816700

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-pent-2-enoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-pent-2-enoate (CID 8673432) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-pent-2-enoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-pent-2-enoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-pent-2-enoate is CC/C=C/C(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-pent-2-enoate?
The InChIKey is QIELTAPOEFRBSV-VZUCSPMQSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-4-5-11-17(23)24-12-16(22)19-18-13(2)20-21(14(18)3)15-9-7-6-8-10-15/h5-11H,4,12H2,1-3H3,(H,19,22)/b11-5+.
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-pent-2-enoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-pent-2-enoate has a molecular weight of 327.38 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-pent-2-enoate is sourced from PubChem (CID 8673432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).