1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)propan-1-one

C11H13N5O3 — CID 4916127

IUPAC1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)propan-1-one
SMILESCc1cc(C)n(C(=O)C(C)n2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C11H13N5O3/c1-7-4-8(2)15(13-7)11(17)9(3)14-6-10(5-12-14)16(18)19/h4-6,9H,1-3H3
InChIKeyXYOFXAPUQJNLQF-UHFFFAOYSA-N
MW263.26 g/mol
LogP1.51
Rot. Bonds3

About 1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)propan-1-one

1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)propan-1-one (PubChem CID 4916127) has the molecular formula C11H13N5O3 and a molecular weight of 263.26 g/mol. Its IUPAC name is 1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)propan-1-one
PubChem CID4916127
Molecular FormulaC11H13N5O3
Molecular Weight263.26 g/mol
Exact Mass263.10
IUPAC Name1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)propan-1-one
SMILESCc1cc(C)n(C(=O)C(C)n2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C11H13N5O3/c1-7-4-8(2)15(13-7)11(17)9(3)14-6-10(5-12-14)16(18)19/h4-6,9H,1-3H3
InChIKeyXYOFXAPUQJNLQF-UHFFFAOYSA-N
XLogP1.51
TPSA95.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)propan-1-one (CID 4916127) is 1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)propan-1-one is Cc1cc(C)n(C(=O)C(C)n2cc([N+](=O)[O-])cn2)n1.
What is the InChIKey of 1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is XYOFXAPUQJNLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3/c1-7-4-8(2)15(13-7)11(17)9(3)14-6-10(5-12-14)16(18)19/h4-6,9H,1-3H3.
What are the key properties of 1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)propan-1-one?
1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 263.26 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 4916127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).