3-(3,5-dimethyl-4-nitropyrazole-1-carbonyl)chromen-2-one

C15H11N3O5 — CID 3515940

IUPAC3-(3,5-dimethyl-4-nitropyrazole-1-carbonyl)chromen-2-one
SMILESCc1nn(C(=O)c2cc3ccccc3oc2=O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H11N3O5/c1-8-13(18(21)22)9(2)17(16-8)14(19)11-7-10-5-3-4-6-12(10)23-15(11)20/h3-7H,1-2H3
InChIKeyJWKJNYMVORDOIY-UHFFFAOYSA-N
MW313.27 g/mol
LogP2.20
Rot. Bonds2

About 3-(3,5-dimethyl-4-nitropyrazole-1-carbonyl)chromen-2-one

3-(3,5-dimethyl-4-nitropyrazole-1-carbonyl)chromen-2-one (PubChem CID 3515940) has the molecular formula C15H11N3O5 and a molecular weight of 313.27 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-nitropyrazole-1-carbonyl)chromen-2-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-nitropyrazole-1-carbonyl)chromen-2-one
PubChem CID3515940
Molecular FormulaC15H11N3O5
Molecular Weight313.27 g/mol
Exact Mass313.07
IUPAC Name3-(3,5-dimethyl-4-nitropyrazole-1-carbonyl)chromen-2-one
SMILESCc1nn(C(=O)c2cc3ccccc3oc2=O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H11N3O5/c1-8-13(18(21)22)9(2)17(16-8)14(19)11-7-10-5-3-4-6-12(10)23-15(11)20/h3-7H,1-2H3
InChIKeyJWKJNYMVORDOIY-UHFFFAOYSA-N
XLogP2.20
TPSA108.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 52.20
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-(3,5-dimethyl-4-nitropyrazole-1-carbonyl)chromen-2-one?
The IUPAC name of 3-(3,5-dimethyl-4-nitropyrazole-1-carbonyl)chromen-2-one (CID 3515940) is 3-(3,5-dimethyl-4-nitropyrazole-1-carbonyl)chromen-2-one.
What is the SMILES notation for 3-(3,5-dimethyl-4-nitropyrazole-1-carbonyl)chromen-2-one?
The canonical SMILES for 3-(3,5-dimethyl-4-nitropyrazole-1-carbonyl)chromen-2-one is Cc1nn(C(=O)c2cc3ccccc3oc2=O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-(3,5-dimethyl-4-nitropyrazole-1-carbonyl)chromen-2-one?
The InChIKey is JWKJNYMVORDOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O5/c1-8-13(18(21)22)9(2)17(16-8)14(19)11-7-10-5-3-4-6-12(10)23-15(11)20/h3-7H,1-2H3.
What are the key properties of 3-(3,5-dimethyl-4-nitropyrazole-1-carbonyl)chromen-2-one?
3-(3,5-dimethyl-4-nitropyrazole-1-carbonyl)chromen-2-one has a molecular weight of 313.27 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-4-nitropyrazole-1-carbonyl)chromen-2-one is sourced from PubChem (CID 3515940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).