(7-bromo-2-oxochromen-4-yl)methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate

C18H15BrN2O5 — CID 38850535

IUPAC(7-bromo-2-oxochromen-4-yl)methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCc1nn(C)c(C)c1C(=O)C(=O)OCc1cc(=O)oc2cc(Br)ccc12
InChIInChI=1S/C18H15BrN2O5/c1-9-16(10(2)21(3)20-9)17(23)18(24)25-8-11-6-15(22)26-14-7-12(19)4-5-13(11)14/h4-7H,8H2,1-3H3
InChIKeyCMHYVJUFUNAUMY-UHFFFAOYSA-N
MW419.23 g/mol
LogP2.83
Rot. Bonds4

About (7-bromo-2-oxochromen-4-yl)methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate

(7-bromo-2-oxochromen-4-yl)methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate (PubChem CID 38850535) has the molecular formula C18H15BrN2O5 and a molecular weight of 419.23 g/mol. Its IUPAC name is (7-bromo-2-oxochromen-4-yl)methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate.

Molecular Properties

Compound Name(7-bromo-2-oxochromen-4-yl)methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
PubChem CID38850535
Molecular FormulaC18H15BrN2O5
Molecular Weight419.23 g/mol
Exact Mass418.02
IUPAC Name(7-bromo-2-oxochromen-4-yl)methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCc1nn(C)c(C)c1C(=O)C(=O)OCc1cc(=O)oc2cc(Br)ccc12
InChIInChI=1S/C18H15BrN2O5/c1-9-16(10(2)21(3)20-9)17(23)18(24)25-8-11-6-15(22)26-14-7-12(19)4-5-13(11)14/h4-7H,8H2,1-3H3
InChIKeyCMHYVJUFUNAUMY-UHFFFAOYSA-N
XLogP2.83
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.23
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-2-oxochromen-4-yl)methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The IUPAC name of (7-bromo-2-oxochromen-4-yl)methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate (CID 38850535) is (7-bromo-2-oxochromen-4-yl)methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate.
What is the SMILES notation for (7-bromo-2-oxochromen-4-yl)methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The canonical SMILES for (7-bromo-2-oxochromen-4-yl)methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate is Cc1nn(C)c(C)c1C(=O)C(=O)OCc1cc(=O)oc2cc(Br)ccc12.
What is the InChIKey of (7-bromo-2-oxochromen-4-yl)methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The InChIKey is CMHYVJUFUNAUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O5/c1-9-16(10(2)21(3)20-9)17(23)18(24)25-8-11-6-15(22)26-14-7-12(19)4-5-13(11)14/h4-7H,8H2,1-3H3.
What are the key properties of (7-bromo-2-oxochromen-4-yl)methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
(7-bromo-2-oxochromen-4-yl)methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate has a molecular weight of 419.23 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-2-oxochromen-4-yl)methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate is sourced from PubChem (CID 38850535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).