1-(3-nitro-2H-chromen-2-yl)pyrazole

C12H9N3O3 — CID 10399512

IUPAC1-(3-nitro-2H-chromen-2-yl)pyrazole
SMILESO=[N+]([O-])C1=Cc2ccccc2OC1n1cccn1
InChIInChI=1S/C12H9N3O3/c16-15(17)10-8-9-4-1-2-5-11(9)18-12(10)14-7-3-6-13-14/h1-8,12H
InChIKeyOKQSHWYHRRMSSP-UHFFFAOYSA-N
MW243.22 g/mol
LogP2.09
Rot. Bonds2

About 1-(3-nitro-2H-chromen-2-yl)pyrazole

1-(3-nitro-2H-chromen-2-yl)pyrazole (PubChem CID 10399512) has the molecular formula C12H9N3O3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 1-(3-nitro-2H-chromen-2-yl)pyrazole.

Molecular Properties

Compound Name1-(3-nitro-2H-chromen-2-yl)pyrazole
PubChem CID10399512
Molecular FormulaC12H9N3O3
Molecular Weight243.22 g/mol
Exact Mass243.06
IUPAC Name1-(3-nitro-2H-chromen-2-yl)pyrazole
SMILESO=[N+]([O-])C1=Cc2ccccc2OC1n1cccn1
InChIInChI=1S/C12H9N3O3/c16-15(17)10-8-9-4-1-2-5-11(9)18-12(10)14-7-3-6-13-14/h1-8,12H
InChIKeyOKQSHWYHRRMSSP-UHFFFAOYSA-N
XLogP2.09
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 1-(3-nitro-2H-chromen-2-yl)pyrazole?
The IUPAC name of 1-(3-nitro-2H-chromen-2-yl)pyrazole (CID 10399512) is 1-(3-nitro-2H-chromen-2-yl)pyrazole.
What is the SMILES notation for 1-(3-nitro-2H-chromen-2-yl)pyrazole?
The canonical SMILES for 1-(3-nitro-2H-chromen-2-yl)pyrazole is O=[N+]([O-])C1=Cc2ccccc2OC1n1cccn1.
What is the InChIKey of 1-(3-nitro-2H-chromen-2-yl)pyrazole?
The InChIKey is OKQSHWYHRRMSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3/c16-15(17)10-8-9-4-1-2-5-11(9)18-12(10)14-7-3-6-13-14/h1-8,12H.
What are the key properties of 1-(3-nitro-2H-chromen-2-yl)pyrazole?
1-(3-nitro-2H-chromen-2-yl)pyrazole has a molecular weight of 243.22 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitro-2H-chromen-2-yl)pyrazole is sourced from PubChem (CID 10399512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).