1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl acetate

C9H13N3O4 — CID 66891631

IUPAC1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)Cn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C9H13N3O4/c1-6-4-9(12(14)15)10-11(6)5-7(2)16-8(3)13/h4,7H,5H2,1-3H3
InChIKeyLRYUVZICBTYICV-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.05
Rot. Bonds4

About 1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl acetate

1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl acetate (PubChem CID 66891631) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl acetate.

Molecular Properties

Compound Name1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl acetate
PubChem CID66891631
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)Cn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C9H13N3O4/c1-6-4-9(12(14)15)10-11(6)5-7(2)16-8(3)13/h4,7H,5H2,1-3H3
InChIKeyLRYUVZICBTYICV-UHFFFAOYSA-N
XLogP1.05
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl acetate?
The IUPAC name of 1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl acetate (CID 66891631) is 1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl acetate.
What is the SMILES notation for 1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl acetate?
The canonical SMILES for 1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl acetate is CC(=O)OC(C)Cn1nc([N+](=O)[O-])cc1C.
What is the InChIKey of 1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl acetate?
The InChIKey is LRYUVZICBTYICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-6-4-9(12(14)15)10-11(6)5-7(2)16-8(3)13/h4,7H,5H2,1-3H3.
What are the key properties of 1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl acetate?
1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl acetate has a molecular weight of 227.22 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl acetate is sourced from PubChem (CID 66891631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).