[2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

C24H21N3O4 — CID 8510280

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESC#CCNC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1OC
InChIInChI=1S/C24H21N3O4/c1-3-15-25-22(28)17-31-23(29)14-13-18-16-27(19-9-5-4-6-10-19)26-24(18)20-11-7-8-12-21(20)30-2/h1,4-14,16H,15,17H2,2H3,(H,25,28)/b14-13+
InChIKeyLPPMGDQGZMNISE-BUHFOSPRSA-N
MW415.45 g/mol
LogP2.85
Rot. Bonds8

About [2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

[2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 8510280) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID8510280
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESC#CCNC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1OC
InChIInChI=1S/C24H21N3O4/c1-3-15-25-22(28)17-31-23(29)14-13-18-16-27(19-9-5-4-6-10-19)26-24(18)20-11-7-8-12-21(20)30-2/h1,4-14,16H,15,17H2,2H3,(H,25,28)/b14-13+
InChIKeyLPPMGDQGZMNISE-BUHFOSPRSA-N
XLogP2.85
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 9491304
[2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 2085670
ethyl N-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate
CID 9075938
(E)-N-(3-acetamido-2-methylphenyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 24673583
[2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 8568590
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3371751
4-amino-N-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 9070760
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 31155703
2-oxopropyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4271083
ethyl 4-[[2-[(E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]oxyacetyl]amino]butanoate
CID 30551472
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 41474326
[2-(ethylamino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4223995

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 8510280) is [2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is C#CCNC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1OC.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is LPPMGDQGZMNISE-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-3-15-25-22(28)17-31-23(29)14-13-18-16-27(19-9-5-4-6-10-19)26-24(18)20-11-7-8-12-21(20)30-2/h1,4-14,16H,15,17H2,2H3,(H,25,28)/b14-13+.
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
[2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 415.45 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 8510280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).