[2-oxo-2-(N-prop-2-enylanilino)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C23H23N3O3 — CID 9074543

IUPAC[2-oxo-2-(N-prop-2-enylanilino)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESC=CCN(C(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1C)c1ccccc1
InChIInChI=1S/C23H23N3O3/c1-4-15-25(19-11-7-5-8-12-19)21(27)16-29-23(28)22-17(2)24-26(18(22)3)20-13-9-6-10-14-20/h4-14H,1,15-16H2,2-3H3
InChIKeyOZSNPBNYSHTCGK-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.87
Rot. Bonds7

About [2-oxo-2-(N-prop-2-enylanilino)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

[2-oxo-2-(N-prop-2-enylanilino)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 9074543) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is [2-oxo-2-(N-prop-2-enylanilino)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(N-prop-2-enylanilino)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID9074543
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name[2-oxo-2-(N-prop-2-enylanilino)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESC=CCN(C(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1C)c1ccccc1
InChIInChI=1S/C23H23N3O3/c1-4-15-25(19-11-7-5-8-12-19)21(27)16-29-23(28)22-17(2)24-26(18(22)3)20-13-9-6-10-14-20/h4-14H,1,15-16H2,2-3H3
InChIKeyOZSNPBNYSHTCGK-UHFFFAOYSA-N
XLogP3.87
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(N-prop-2-enylanilino)ethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825442
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557103
ethyl 4-[2-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)oxyacetyl]piperazine-1-carboxylate
CID 7557092
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9074955
[2-oxo-2-(N-prop-2-enylanilino)ethyl] naphthalene-1-carboxylate
CID 9290194
[2-(azocan-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9074725
(2-oxo-2-thiophen-2-ylethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2667731
[2-oxo-2-(N-prop-2-enylanilino)ethyl] 2-methylquinoline-4-carboxylate
CID 8577361
[2-(N-methylanilino)-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 16502125
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 3668798
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557086
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 6599662

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(N-prop-2-enylanilino)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(N-prop-2-enylanilino)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 9074543) is [2-oxo-2-(N-prop-2-enylanilino)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(N-prop-2-enylanilino)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(N-prop-2-enylanilino)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is C=CCN(C(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1C)c1ccccc1.
What is the InChIKey of [2-oxo-2-(N-prop-2-enylanilino)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is OZSNPBNYSHTCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-4-15-25(19-11-7-5-8-12-19)21(27)16-29-23(28)22-17(2)24-26(18(22)3)20-13-9-6-10-14-20/h4-14H,1,15-16H2,2-3H3.
What are the key properties of [2-oxo-2-(N-prop-2-enylanilino)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[2-oxo-2-(N-prop-2-enylanilino)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 389.46 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(N-prop-2-enylanilino)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 9074543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).