1-(4-methyl-3-nitropyrazol-1-yl)butan-2-one

C8H11N3O3 — CID 25219637

IUPAC1-(4-methyl-3-nitropyrazol-1-yl)butan-2-one
SMILESCCC(=O)Cn1cc(C)c([N+](=O)[O-])n1
InChIInChI=1S/C8H11N3O3/c1-3-7(12)5-10-4-6(2)8(9-10)11(13)14/h4H,3,5H2,1-2H3
InChIKeyBPFVXLQSUDOQAQ-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.08
Rot. Bonds4

About 1-(4-methyl-3-nitropyrazol-1-yl)butan-2-one

1-(4-methyl-3-nitropyrazol-1-yl)butan-2-one (PubChem CID 25219637) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 1-(4-methyl-3-nitropyrazol-1-yl)butan-2-one.

Molecular Properties

Compound Name1-(4-methyl-3-nitropyrazol-1-yl)butan-2-one
PubChem CID25219637
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name1-(4-methyl-3-nitropyrazol-1-yl)butan-2-one
SMILESCCC(=O)Cn1cc(C)c([N+](=O)[O-])n1
InChIInChI=1S/C8H11N3O3/c1-3-7(12)5-10-4-6(2)8(9-10)11(13)14/h4H,3,5H2,1-2H3
InChIKeyBPFVXLQSUDOQAQ-UHFFFAOYSA-N
XLogP1.08
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.08
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-(4-methyl-3-nitropyrazol-1-yl)butan-2-one?
The IUPAC name of 1-(4-methyl-3-nitropyrazol-1-yl)butan-2-one (CID 25219637) is 1-(4-methyl-3-nitropyrazol-1-yl)butan-2-one.
What is the SMILES notation for 1-(4-methyl-3-nitropyrazol-1-yl)butan-2-one?
The canonical SMILES for 1-(4-methyl-3-nitropyrazol-1-yl)butan-2-one is CCC(=O)Cn1cc(C)c([N+](=O)[O-])n1.
What is the InChIKey of 1-(4-methyl-3-nitropyrazol-1-yl)butan-2-one?
The InChIKey is BPFVXLQSUDOQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-3-7(12)5-10-4-6(2)8(9-10)11(13)14/h4H,3,5H2,1-2H3.
What are the key properties of 1-(4-methyl-3-nitropyrazol-1-yl)butan-2-one?
1-(4-methyl-3-nitropyrazol-1-yl)butan-2-one has a molecular weight of 197.19 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitropyrazol-1-yl)butan-2-one is sourced from PubChem (CID 25219637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).