ethyl (E)-3-[4-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate

C23H21N3O3 — CID 27902755

IUPACethyl (E)-3-[4-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)/C=C/c2cnn(-c3ccccc3)c2)cc1
InChIInChI=1S/C23H21N3O3/c1-2-29-23(28)15-11-18-8-12-20(13-9-18)25-22(27)14-10-19-16-24-26(17-19)21-6-4-3-5-7-21/h3-17H,2H2,1H3,(H,25,27)/b14-10+,15-11+
InChIKeyIBKKYNHRDQRHAG-WFYKWJGLSA-N
MW387.44 g/mol
LogP4.10
Rot. Bonds7

About ethyl (E)-3-[4-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate (PubChem CID 27902755) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate
PubChem CID27902755
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Nameethyl (E)-3-[4-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)/C=C/c2cnn(-c3ccccc3)c2)cc1
InChIInChI=1S/C23H21N3O3/c1-2-29-23(28)15-11-18-8-12-20(13-9-18)25-22(27)14-10-19-16-24-26(17-19)21-6-4-3-5-7-21/h3-17H,2H2,1H3,(H,25,27)/b14-10+,15-11+
InChIKeyIBKKYNHRDQRHAG-WFYKWJGLSA-N
XLogP4.10
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.10
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

ethyl 1-methyl-4-[[(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]pyrrole-2-carboxylate
CID 97359534
(E)-3-(1-phenylpyrazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217328
(E)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 55864211
(E)-N-(2-ethyl-6-methylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 46615951
(E)-N-[2-(4-bromoanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 55878754
(E)-3-(1-phenylpyrazol-4-yl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 46535526
(E)-N-(3-methylsulfanylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9072683
ethyl (E)-3-[4-[(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)amino]phenyl]prop-2-enoate
CID 46649884
(E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 47118618
(E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 55414815
(E)-N-(3-methyl-4-pyridin-3-yloxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 60581339
(E)-3-(1-phenylpyrazol-4-yl)-N-(6-pyrazol-1-yl-3-pyridinyl)prop-2-enamide
CID 55560332

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate (CID 27902755) is ethyl (E)-3-[4-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)/C=C/c2cnn(-c3ccccc3)c2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate?
The InChIKey is IBKKYNHRDQRHAG-WFYKWJGLSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-2-29-23(28)15-11-18-8-12-20(13-9-18)25-22(27)14-10-19-16-24-26(17-19)21-6-4-3-5-7-21/h3-17H,2H2,1H3,(H,25,27)/b14-10+,15-11+.
What are the key properties of ethyl (E)-3-[4-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate has a molecular weight of 387.44 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 27902755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).