3,5-diethyl-4-nitro-1H-pyrazole

C7H11N3O2 — CID 118170811

IUPAC3,5-diethyl-4-nitro-1H-pyrazole
SMILESCCc1n[nH]c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C7H11N3O2/c1-3-5-7(10(11)12)6(4-2)9-8-5/h3-4H2,1-2H3,(H,8,9)
InChIKeyYVRKFRZHQQSEQH-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.44
Rot. Bonds3

About 3,5-diethyl-4-nitro-1H-pyrazole

3,5-diethyl-4-nitro-1H-pyrazole (PubChem CID 118170811) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 3,5-diethyl-4-nitro-1H-pyrazole.

Molecular Properties

Compound Name3,5-diethyl-4-nitro-1H-pyrazole
PubChem CID118170811
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name3,5-diethyl-4-nitro-1H-pyrazole
SMILESCCc1n[nH]c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C7H11N3O2/c1-3-5-7(10(11)12)6(4-2)9-8-5/h3-4H2,1-2H3,(H,8,9)
InChIKeyYVRKFRZHQQSEQH-UHFFFAOYSA-N
XLogP1.44
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3,5-diethyl-4-nitro-1H-pyrazole?
The IUPAC name of 3,5-diethyl-4-nitro-1H-pyrazole (CID 118170811) is 3,5-diethyl-4-nitro-1H-pyrazole.
What is the SMILES notation for 3,5-diethyl-4-nitro-1H-pyrazole?
The canonical SMILES for 3,5-diethyl-4-nitro-1H-pyrazole is CCc1n[nH]c(CC)c1[N+](=O)[O-].
What is the InChIKey of 3,5-diethyl-4-nitro-1H-pyrazole?
The InChIKey is YVRKFRZHQQSEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-3-5-7(10(11)12)6(4-2)9-8-5/h3-4H2,1-2H3,(H,8,9).
What are the key properties of 3,5-diethyl-4-nitro-1H-pyrazole?
3,5-diethyl-4-nitro-1H-pyrazole has a molecular weight of 169.18 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-4-nitro-1H-pyrazole is sourced from PubChem (CID 118170811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).