[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

C26H23N5O5 — CID 24579203

IUPAC[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCn1cc(/C=C/C(=O)OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C26H23N5O5/c1-29-16-19(25(34)30(2)26(29)35)13-14-24(33)36-17-23(32)27-22-15-21(18-9-5-3-6-10-18)28-31(22)20-11-7-4-8-12-20/h3-16H,17H2,1-2H3,(H,27,32)/b14-13+
InChIKeySTXAGBHYKLTKDY-BUHFOSPRSA-N
MW485.50 g/mol
LogP2.13
Rot. Bonds7

About [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (PubChem CID 24579203) has the molecular formula C26H23N5O5 and a molecular weight of 485.50 g/mol. Its IUPAC name is [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
PubChem CID24579203
Molecular FormulaC26H23N5O5
Molecular Weight485.50 g/mol
Exact Mass485.17
IUPAC Name[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCn1cc(/C=C/C(=O)OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C26H23N5O5/c1-29-16-19(25(34)30(2)26(29)35)13-14-24(33)36-17-23(32)27-22-15-21(18-9-5-3-6-10-18)28-31(22)20-11-7-4-8-12-20/h3-16H,17H2,1-2H3,(H,27,32)/b14-13+
InChIKeySTXAGBHYKLTKDY-BUHFOSPRSA-N
XLogP2.13
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 8893423
2-O-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505614
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653934
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4783344
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 9487657
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 27727925
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 4847057
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 16580581
[2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 16617646
N-(1,3-diphenylpyrazol-5-yl)-4-methylpentanamide
CID 46087809
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617777
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 98157277

Frequently Asked Questions

What is the IUPAC name of [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The IUPAC name of [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (CID 24579203) is [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is Cn1cc(/C=C/C(=O)OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c(=O)n(C)c1=O.
What is the InChIKey of [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The InChIKey is STXAGBHYKLTKDY-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H23N5O5/c1-29-16-19(25(34)30(2)26(29)35)13-14-24(33)36-17-23(32)27-22-15-21(18-9-5-3-6-10-18)28-31(22)20-11-7-4-8-12-20/h3-16H,17H2,1-2H3,(H,27,32)/b14-13+.
What are the key properties of [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate has a molecular weight of 485.50 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 24579203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).