1-(3,4-dinitropyrazol-1-yl)propan-2-one

C6H6N4O5 — CID 3953946

IUPAC1-(3,4-dinitropyrazol-1-yl)propan-2-one
SMILESCC(=O)Cn1cc([N+](=O)[O-])c([N+](=O)[O-])n1
InChIInChI=1S/C6H6N4O5/c1-4(11)2-8-3-5(9(12)13)6(7-8)10(14)15/h3H,2H2,1H3
InChIKeyQPFQCQYRBRRLRK-UHFFFAOYSA-N
MW214.14 g/mol
LogP0.29
Rot. Bonds4

About 1-(3,4-dinitropyrazol-1-yl)propan-2-one

1-(3,4-dinitropyrazol-1-yl)propan-2-one (PubChem CID 3953946) has the molecular formula C6H6N4O5 and a molecular weight of 214.14 g/mol. Its IUPAC name is 1-(3,4-dinitropyrazol-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(3,4-dinitropyrazol-1-yl)propan-2-one
PubChem CID3953946
Molecular FormulaC6H6N4O5
Molecular Weight214.14 g/mol
Exact Mass214.03
IUPAC Name1-(3,4-dinitropyrazol-1-yl)propan-2-one
SMILESCC(=O)Cn1cc([N+](=O)[O-])c([N+](=O)[O-])n1
InChIInChI=1S/C6H6N4O5/c1-4(11)2-8-3-5(9(12)13)6(7-8)10(14)15/h3H,2H2,1H3
InChIKeyQPFQCQYRBRRLRK-UHFFFAOYSA-N
XLogP0.29
TPSA121.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.14
LogP ≤ 50.29
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-(3,4-dinitropyrazol-1-yl)propan-2-one?
The IUPAC name of 1-(3,4-dinitropyrazol-1-yl)propan-2-one (CID 3953946) is 1-(3,4-dinitropyrazol-1-yl)propan-2-one.
What is the SMILES notation for 1-(3,4-dinitropyrazol-1-yl)propan-2-one?
The canonical SMILES for 1-(3,4-dinitropyrazol-1-yl)propan-2-one is CC(=O)Cn1cc([N+](=O)[O-])c([N+](=O)[O-])n1.
What is the InChIKey of 1-(3,4-dinitropyrazol-1-yl)propan-2-one?
The InChIKey is QPFQCQYRBRRLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O5/c1-4(11)2-8-3-5(9(12)13)6(7-8)10(14)15/h3H,2H2,1H3.
What are the key properties of 1-(3,4-dinitropyrazol-1-yl)propan-2-one?
1-(3,4-dinitropyrazol-1-yl)propan-2-one has a molecular weight of 214.14 g/mol, XLogP of 0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dinitropyrazol-1-yl)propan-2-one is sourced from PubChem (CID 3953946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).