(4-methylphenyl)-(3-nitropyrazol-1-yl)methanone

C11H9N3O3 — CID 699665

IUPAC(4-methylphenyl)-(3-nitropyrazol-1-yl)methanone
SMILESCc1ccc(C(=O)n2ccc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C11H9N3O3/c1-8-2-4-9(5-3-8)11(15)13-7-6-10(12-13)14(16)17/h2-7H,1H3
InChIKeyPQRIEIACDJITID-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.79
Rot. Bonds2

About (4-methylphenyl)-(3-nitropyrazol-1-yl)methanone

(4-methylphenyl)-(3-nitropyrazol-1-yl)methanone (PubChem CID 699665) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is (4-methylphenyl)-(3-nitropyrazol-1-yl)methanone.

Molecular Properties

Compound Name(4-methylphenyl)-(3-nitropyrazol-1-yl)methanone
PubChem CID699665
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name(4-methylphenyl)-(3-nitropyrazol-1-yl)methanone
SMILESCc1ccc(C(=O)n2ccc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C11H9N3O3/c1-8-2-4-9(5-3-8)11(15)13-7-6-10(12-13)14(16)17/h2-7H,1H3
InChIKeyPQRIEIACDJITID-UHFFFAOYSA-N
XLogP1.79
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.79
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 (4-methylphenyl)-(3-nitropyrazol-1-yl)methanone?
The IUPAC name of (4-methylphenyl)-(3-nitropyrazol-1-yl)methanone (CID 699665) is (4-methylphenyl)-(3-nitropyrazol-1-yl)methanone.
What is the SMILES notation for (4-methylphenyl)-(3-nitropyrazol-1-yl)methanone?
The canonical SMILES for (4-methylphenyl)-(3-nitropyrazol-1-yl)methanone is Cc1ccc(C(=O)n2ccc([N+](=O)[O-])n2)cc1.
What is the InChIKey of (4-methylphenyl)-(3-nitropyrazol-1-yl)methanone?
The InChIKey is PQRIEIACDJITID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c1-8-2-4-9(5-3-8)11(15)13-7-6-10(12-13)14(16)17/h2-7H,1H3.
What are the key properties of (4-methylphenyl)-(3-nitropyrazol-1-yl)methanone?
(4-methylphenyl)-(3-nitropyrazol-1-yl)methanone has a molecular weight of 231.21 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-(3-nitropyrazol-1-yl)methanone is sourced from PubChem (CID 699665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).