3-(3,5-dimethylpyrazole-1-carbonyl)chromen-2-one

C15H12N2O3 — CID 756824

IUPAC3-(3,5-dimethylpyrazole-1-carbonyl)chromen-2-one
SMILESCc1cc(C)n(C(=O)c2cc3ccccc3oc2=O)n1
InChIInChI=1S/C15H12N2O3/c1-9-7-10(2)17(16-9)14(18)12-8-11-5-3-4-6-13(11)20-15(12)19/h3-8H,1-2H3
InChIKeyXSUJXOTYATUSKT-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.29
Rot. Bonds1

About 3-(3,5-dimethylpyrazole-1-carbonyl)chromen-2-one

3-(3,5-dimethylpyrazole-1-carbonyl)chromen-2-one (PubChem CID 756824) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazole-1-carbonyl)chromen-2-one.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazole-1-carbonyl)chromen-2-one
PubChem CID756824
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name3-(3,5-dimethylpyrazole-1-carbonyl)chromen-2-one
SMILESCc1cc(C)n(C(=O)c2cc3ccccc3oc2=O)n1
InChIInChI=1S/C15H12N2O3/c1-9-7-10(2)17(16-9)14(18)12-8-11-5-3-4-6-13(11)20-15(12)19/h3-8H,1-2H3
InChIKeyXSUJXOTYATUSKT-UHFFFAOYSA-N
XLogP2.29
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazole-1-carbonyl)chromen-2-one?
The IUPAC name of 3-(3,5-dimethylpyrazole-1-carbonyl)chromen-2-one (CID 756824) is 3-(3,5-dimethylpyrazole-1-carbonyl)chromen-2-one.
What is the SMILES notation for 3-(3,5-dimethylpyrazole-1-carbonyl)chromen-2-one?
The canonical SMILES for 3-(3,5-dimethylpyrazole-1-carbonyl)chromen-2-one is Cc1cc(C)n(C(=O)c2cc3ccccc3oc2=O)n1.
What is the InChIKey of 3-(3,5-dimethylpyrazole-1-carbonyl)chromen-2-one?
The InChIKey is XSUJXOTYATUSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-9-7-10(2)17(16-9)14(18)12-8-11-5-3-4-6-13(11)20-15(12)19/h3-8H,1-2H3.
What are the key properties of 3-(3,5-dimethylpyrazole-1-carbonyl)chromen-2-one?
3-(3,5-dimethylpyrazole-1-carbonyl)chromen-2-one has a molecular weight of 268.27 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazole-1-carbonyl)chromen-2-one is sourced from PubChem (CID 756824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).