(E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-oxochromen-3-yl)prop-2-enamide

C23H19N3O4 — CID 108794087

IUPAC(E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
SMILESCc1c(NC(=O)/C=C/c2coc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H19N3O4/c1-15-21(23(29)26(25(15)2)17-8-4-3-5-9-17)24-20(27)13-12-16-14-30-19-11-7-6-10-18(19)22(16)28/h3-14H,1-2H3,(H,24,27)/b13-12+
InChIKeyIGWVUPKPSPLTRB-OUKQBFOZSA-N
MW401.42 g/mol
LogP3.24
Rot. Bonds4

About (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-oxochromen-3-yl)prop-2-enamide

(E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-oxochromen-3-yl)prop-2-enamide (PubChem CID 108794087) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-oxochromen-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
PubChem CID108794087
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name(E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
SMILESCc1c(NC(=O)/C=C/c2coc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H19N3O4/c1-15-21(23(29)26(25(15)2)17-8-4-3-5-9-17)24-20(27)13-12-16-14-30-19-11-7-6-10-18(19)22(16)28/h3-14H,1-2H3,(H,24,27)/b13-12+
InChIKeyIGWVUPKPSPLTRB-OUKQBFOZSA-N
XLogP3.24
TPSA86.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.24
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

3-(2-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
CID 78773635
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)but-2-enamide
CID 75611382
(E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805807
(E)-N-ethyl-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794102
(E)-N-(2-ethylphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805864
(E)-N-[2-(4-methylanilino)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108745072
4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoic acid
CID 670504
(E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805887
3-(1,3-benzothiazol-2-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
CID 4826493
(Z)-4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate
CID 2294161
(E)-N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794202
2-[[4-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]benzoyl]amino]acetic acid
CID 108794172

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-oxochromen-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-oxochromen-3-yl)prop-2-enamide (CID 108794087) is (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-oxochromen-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-oxochromen-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-oxochromen-3-yl)prop-2-enamide is Cc1c(NC(=O)/C=C/c2coc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-oxochromen-3-yl)prop-2-enamide?
The InChIKey is IGWVUPKPSPLTRB-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-15-21(23(29)26(25(15)2)17-8-4-3-5-9-17)24-20(27)13-12-16-14-30-19-11-7-6-10-18(19)22(16)28/h3-14H,1-2H3,(H,24,27)/b13-12+.
What are the key properties of (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-oxochromen-3-yl)prop-2-enamide?
(E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-oxochromen-3-yl)prop-2-enamide has a molecular weight of 401.42 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-oxochromen-3-yl)prop-2-enamide is sourced from PubChem (CID 108794087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).