8-methoxy-3-(3-methylpyrazole-1-carbonyl)chromen-2-one

C15H12N2O4 — CID 974754

IUPAC8-methoxy-3-(3-methylpyrazole-1-carbonyl)chromen-2-one
SMILESCOc1cccc2cc(C(=O)n3ccc(C)n3)c(=O)oc12
InChIInChI=1S/C15H12N2O4/c1-9-6-7-17(16-9)14(18)11-8-10-4-3-5-12(20-2)13(10)21-15(11)19/h3-8H,1-2H3
InChIKeyKJVHWCISYVICAW-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.00
Rot. Bonds2

About 8-methoxy-3-(3-methylpyrazole-1-carbonyl)chromen-2-one

8-methoxy-3-(3-methylpyrazole-1-carbonyl)chromen-2-one (PubChem CID 974754) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 8-methoxy-3-(3-methylpyrazole-1-carbonyl)chromen-2-one.

Molecular Properties

Compound Name8-methoxy-3-(3-methylpyrazole-1-carbonyl)chromen-2-one
PubChem CID974754
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name8-methoxy-3-(3-methylpyrazole-1-carbonyl)chromen-2-one
SMILESCOc1cccc2cc(C(=O)n3ccc(C)n3)c(=O)oc12
InChIInChI=1S/C15H12N2O4/c1-9-6-7-17(16-9)14(18)11-8-10-4-3-5-12(20-2)13(10)21-15(11)19/h3-8H,1-2H3
InChIKeyKJVHWCISYVICAW-UHFFFAOYSA-N
XLogP2.00
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-(3-methylpyrazole-1-carbonyl)chromen-2-one?
The IUPAC name of 8-methoxy-3-(3-methylpyrazole-1-carbonyl)chromen-2-one (CID 974754) is 8-methoxy-3-(3-methylpyrazole-1-carbonyl)chromen-2-one.
What is the SMILES notation for 8-methoxy-3-(3-methylpyrazole-1-carbonyl)chromen-2-one?
The canonical SMILES for 8-methoxy-3-(3-methylpyrazole-1-carbonyl)chromen-2-one is COc1cccc2cc(C(=O)n3ccc(C)n3)c(=O)oc12.
What is the InChIKey of 8-methoxy-3-(3-methylpyrazole-1-carbonyl)chromen-2-one?
The InChIKey is KJVHWCISYVICAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c1-9-6-7-17(16-9)14(18)11-8-10-4-3-5-12(20-2)13(10)21-15(11)19/h3-8H,1-2H3.
What are the key properties of 8-methoxy-3-(3-methylpyrazole-1-carbonyl)chromen-2-one?
8-methoxy-3-(3-methylpyrazole-1-carbonyl)chromen-2-one has a molecular weight of 284.27 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-(3-methylpyrazole-1-carbonyl)chromen-2-one is sourced from PubChem (CID 974754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).