(2-fluorophenyl)-(3-methyl-4-nitropyrazol-1-yl)methanone

C11H8FN3O3 — CID 699003

IUPAC(2-fluorophenyl)-(3-methyl-4-nitropyrazol-1-yl)methanone
SMILESCc1nn(C(=O)c2ccccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8FN3O3/c1-7-10(15(17)18)6-14(13-7)11(16)8-4-2-3-5-9(8)12/h2-6H,1H3
InChIKeyRHDAIJYAWAPREM-UHFFFAOYSA-N
MW249.20 g/mol
LogP1.93
Rot. Bonds2

About (2-fluorophenyl)-(3-methyl-4-nitropyrazol-1-yl)methanone

(2-fluorophenyl)-(3-methyl-4-nitropyrazol-1-yl)methanone (PubChem CID 699003) has the molecular formula C11H8FN3O3 and a molecular weight of 249.20 g/mol. Its IUPAC name is (2-fluorophenyl)-(3-methyl-4-nitropyrazol-1-yl)methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-(3-methyl-4-nitropyrazol-1-yl)methanone
PubChem CID699003
Molecular FormulaC11H8FN3O3
Molecular Weight249.20 g/mol
Exact Mass249.05
IUPAC Name(2-fluorophenyl)-(3-methyl-4-nitropyrazol-1-yl)methanone
SMILESCc1nn(C(=O)c2ccccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8FN3O3/c1-7-10(15(17)18)6-14(13-7)11(16)8-4-2-3-5-9(8)12/h2-6H,1H3
InChIKeyRHDAIJYAWAPREM-UHFFFAOYSA-N
XLogP1.93
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.20
LogP ≤ 51.93
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 (2-fluorophenyl)-(3-methyl-4-nitropyrazol-1-yl)methanone?
The IUPAC name of (2-fluorophenyl)-(3-methyl-4-nitropyrazol-1-yl)methanone (CID 699003) is (2-fluorophenyl)-(3-methyl-4-nitropyrazol-1-yl)methanone.
What is the SMILES notation for (2-fluorophenyl)-(3-methyl-4-nitropyrazol-1-yl)methanone?
The canonical SMILES for (2-fluorophenyl)-(3-methyl-4-nitropyrazol-1-yl)methanone is Cc1nn(C(=O)c2ccccc2F)cc1[N+](=O)[O-].
What is the InChIKey of (2-fluorophenyl)-(3-methyl-4-nitropyrazol-1-yl)methanone?
The InChIKey is RHDAIJYAWAPREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O3/c1-7-10(15(17)18)6-14(13-7)11(16)8-4-2-3-5-9(8)12/h2-6H,1H3.
What are the key properties of (2-fluorophenyl)-(3-methyl-4-nitropyrazol-1-yl)methanone?
(2-fluorophenyl)-(3-methyl-4-nitropyrazol-1-yl)methanone has a molecular weight of 249.20 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-(3-methyl-4-nitropyrazol-1-yl)methanone is sourced from PubChem (CID 699003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).