3-ethyl-5-methyl-4-nitro-1H-pyrazole

C6H9N3O2 — CID 118170999

IUPAC3-ethyl-5-methyl-4-nitro-1H-pyrazole
SMILESCCc1n[nH]c(C)c1[N+](=O)[O-]
InChIInChI=1S/C6H9N3O2/c1-3-5-6(9(10)11)4(2)7-8-5/h3H2,1-2H3,(H,7,8)
InChIKeyKMOJTDYKLBRKQA-UHFFFAOYSA-N
MW155.16 g/mol
LogP1.19
Rot. Bonds2

About 3-ethyl-5-methyl-4-nitro-1H-pyrazole

3-ethyl-5-methyl-4-nitro-1H-pyrazole (PubChem CID 118170999) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 3-ethyl-5-methyl-4-nitro-1H-pyrazole.

Molecular Properties

Compound Name3-ethyl-5-methyl-4-nitro-1H-pyrazole
PubChem CID118170999
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name3-ethyl-5-methyl-4-nitro-1H-pyrazole
SMILESCCc1n[nH]c(C)c1[N+](=O)[O-]
InChIInChI=1S/C6H9N3O2/c1-3-5-6(9(10)11)4(2)7-8-5/h3H2,1-2H3,(H,7,8)
InChIKeyKMOJTDYKLBRKQA-UHFFFAOYSA-N
XLogP1.19
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 51.19
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-ethyl-5-methyl-4-nitro-1H-pyrazole?
The IUPAC name of 3-ethyl-5-methyl-4-nitro-1H-pyrazole (CID 118170999) is 3-ethyl-5-methyl-4-nitro-1H-pyrazole.
What is the SMILES notation for 3-ethyl-5-methyl-4-nitro-1H-pyrazole?
The canonical SMILES for 3-ethyl-5-methyl-4-nitro-1H-pyrazole is CCc1n[nH]c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-5-methyl-4-nitro-1H-pyrazole?
The InChIKey is KMOJTDYKLBRKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-3-5-6(9(10)11)4(2)7-8-5/h3H2,1-2H3,(H,7,8).
What are the key properties of 3-ethyl-5-methyl-4-nitro-1H-pyrazole?
3-ethyl-5-methyl-4-nitro-1H-pyrazole has a molecular weight of 155.16 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methyl-4-nitro-1H-pyrazole is sourced from PubChem (CID 118170999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).