[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

C25H23N3O7 — CID 2365392

IUPAC[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)ccc12
InChIInChI=1S/C25H23N3O7/c1-15-11-22(30)35-20-12-18(9-10-19(15)20)33-14-23(31)34-13-21(29)26-24-16(2)27(3)28(25(24)32)17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,26,29)
InChIKeyATICYINHNXEQPD-UHFFFAOYSA-N
MW477.47 g/mol
LogP2.46
Rot. Bonds7

About [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 2365392) has the molecular formula C25H23N3O7 and a molecular weight of 477.47 g/mol. Its IUPAC name is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID2365392
Molecular FormulaC25H23N3O7
Molecular Weight477.47 g/mol
Exact Mass477.15
IUPAC Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)ccc12
InChIInChI=1S/C25H23N3O7/c1-15-11-22(30)35-20-12-18(9-10-19(15)20)33-14-23(31)34-13-21(29)26-24-16(2)27(3)28(25(24)32)17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,26,29)
InChIKeyATICYINHNXEQPD-UHFFFAOYSA-N
XLogP2.46
TPSA121.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (CID 2365392) is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)ccc12.
What is the InChIKey of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is ATICYINHNXEQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O7/c1-15-11-22(30)35-20-12-18(9-10-19(15)20)33-14-23(31)34-13-21(29)26-24-16(2)27(3)28(25(24)32)17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,26,29).
What are the key properties of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 477.47 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 2365392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).