3-(3-methylpyrazole-1-carbonyl)-6-nitrochromen-2-one

C14H9N3O5 — CID 974755

IUPAC3-(3-methylpyrazole-1-carbonyl)-6-nitrochromen-2-one
SMILESCc1ccn(C(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)n1
InChIInChI=1S/C14H9N3O5/c1-8-4-5-16(15-8)13(18)11-7-9-6-10(17(20)21)2-3-12(9)22-14(11)19/h2-7H,1H3
InChIKeyITDFWYWLWUQLSX-UHFFFAOYSA-N
MW299.24 g/mol
LogP1.89
Rot. Bonds2

About 3-(3-methylpyrazole-1-carbonyl)-6-nitrochromen-2-one

3-(3-methylpyrazole-1-carbonyl)-6-nitrochromen-2-one (PubChem CID 974755) has the molecular formula C14H9N3O5 and a molecular weight of 299.24 g/mol. Its IUPAC name is 3-(3-methylpyrazole-1-carbonyl)-6-nitrochromen-2-one.

Molecular Properties

Compound Name3-(3-methylpyrazole-1-carbonyl)-6-nitrochromen-2-one
PubChem CID974755
Molecular FormulaC14H9N3O5
Molecular Weight299.24 g/mol
Exact Mass299.05
IUPAC Name3-(3-methylpyrazole-1-carbonyl)-6-nitrochromen-2-one
SMILESCc1ccn(C(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)n1
InChIInChI=1S/C14H9N3O5/c1-8-4-5-16(15-8)13(18)11-7-9-6-10(17(20)21)2-3-12(9)22-14(11)19/h2-7H,1H3
InChIKeyITDFWYWLWUQLSX-UHFFFAOYSA-N
XLogP1.89
TPSA108.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpyrazole-1-carbonyl)-6-nitrochromen-2-one?
The IUPAC name of 3-(3-methylpyrazole-1-carbonyl)-6-nitrochromen-2-one (CID 974755) is 3-(3-methylpyrazole-1-carbonyl)-6-nitrochromen-2-one.
What is the SMILES notation for 3-(3-methylpyrazole-1-carbonyl)-6-nitrochromen-2-one?
The canonical SMILES for 3-(3-methylpyrazole-1-carbonyl)-6-nitrochromen-2-one is Cc1ccn(C(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)n1.
What is the InChIKey of 3-(3-methylpyrazole-1-carbonyl)-6-nitrochromen-2-one?
The InChIKey is ITDFWYWLWUQLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O5/c1-8-4-5-16(15-8)13(18)11-7-9-6-10(17(20)21)2-3-12(9)22-14(11)19/h2-7H,1H3.
What are the key properties of 3-(3-methylpyrazole-1-carbonyl)-6-nitrochromen-2-one?
3-(3-methylpyrazole-1-carbonyl)-6-nitrochromen-2-one has a molecular weight of 299.24 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpyrazole-1-carbonyl)-6-nitrochromen-2-one is sourced from PubChem (CID 974755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).