[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C17H17N3O5 — CID 7825595

IUPAC[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCc1cc(NC(=O)COC(=O)C2=COCCO2)n(-c2ccccc2)n1
InChIInChI=1S/C17H17N3O5/c1-12-9-15(20(19-12)13-5-3-2-4-6-13)18-16(21)11-25-17(22)14-10-23-7-8-24-14/h2-6,9-10H,7-8,11H2,1H3,(H,18,21)
InChIKeyZDJBGAROYGKGMA-UHFFFAOYSA-N
MW343.34 g/mol
LogP1.55
Rot. Bonds5

About [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 7825595) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID7825595
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCc1cc(NC(=O)COC(=O)C2=COCCO2)n(-c2ccccc2)n1
InChIInChI=1S/C17H17N3O5/c1-12-9-15(20(19-12)13-5-3-2-4-6-13)18-16(21)11-25-17(22)14-10-23-7-8-24-14/h2-6,9-10H,7-8,11H2,1H3,(H,18,21)
InChIKeyZDJBGAROYGKGMA-UHFFFAOYSA-N
XLogP1.55
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate with MolForge

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Related Compounds

[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] cyclopropanecarboxylate
CID 2999014
[2-[(5-Tert-butyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] butanoate
CID 2090421
[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] (E)-but-2-enoate
CID 2093973
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate
CID 2404954
ethyl (2E)-3-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)amino]but-2-enoate
CID 788732
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-methoxyacetate
CID 3647293
N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-2-methoxyacetamide
CID 134798567
Ethyl 3-[(5-methyl-2-phenylpyrazol-3-yl)amino]but-2-enoate
CID 2888865
(2S,3S)-N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-methyl-1,4-dioxane-2-carboxamide
CID 136585742
Methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-phenylpyrazol-3-yl)amino]propanoate
CID 4284289
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485415
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485594

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 7825595) is [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is Cc1cc(NC(=O)COC(=O)C2=COCCO2)n(-c2ccccc2)n1.
What is the InChIKey of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is ZDJBGAROYGKGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-12-9-15(20(19-12)13-5-3-2-4-6-13)18-16(21)11-25-17(22)14-10-23-7-8-24-14/h2-6,9-10H,7-8,11H2,1H3,(H,18,21).
What are the key properties of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 343.34 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 7825595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).