5-chloro-1-ethyl-3-methyl-4-nitropyrazole

C6H8ClN3O2 — CID 66020981

IUPAC5-chloro-1-ethyl-3-methyl-4-nitropyrazole
SMILESCCn1nc(C)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C6H8ClN3O2/c1-3-9-6(7)5(10(11)12)4(2)8-9/h3H2,1-2H3
InChIKeyJUEYFGYMSCITJF-UHFFFAOYSA-N
MW189.60 g/mol
LogP1.77
Rot. Bonds2

About 5-chloro-1-ethyl-3-methyl-4-nitropyrazole

5-chloro-1-ethyl-3-methyl-4-nitropyrazole (PubChem CID 66020981) has the molecular formula C6H8ClN3O2 and a molecular weight of 189.60 g/mol. Its IUPAC name is 5-chloro-1-ethyl-3-methyl-4-nitropyrazole.

Molecular Properties

Compound Name5-chloro-1-ethyl-3-methyl-4-nitropyrazole
PubChem CID66020981
Molecular FormulaC6H8ClN3O2
Molecular Weight189.60 g/mol
Exact Mass189.03
IUPAC Name5-chloro-1-ethyl-3-methyl-4-nitropyrazole
SMILESCCn1nc(C)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C6H8ClN3O2/c1-3-9-6(7)5(10(11)12)4(2)8-9/h3H2,1-2H3
InChIKeyJUEYFGYMSCITJF-UHFFFAOYSA-N
XLogP1.77
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.60
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-chloro-1-ethyl-3-methyl-4-nitropyrazole?
The IUPAC name of 5-chloro-1-ethyl-3-methyl-4-nitropyrazole (CID 66020981) is 5-chloro-1-ethyl-3-methyl-4-nitropyrazole.
What is the SMILES notation for 5-chloro-1-ethyl-3-methyl-4-nitropyrazole?
The canonical SMILES for 5-chloro-1-ethyl-3-methyl-4-nitropyrazole is CCn1nc(C)c([N+](=O)[O-])c1Cl.
What is the InChIKey of 5-chloro-1-ethyl-3-methyl-4-nitropyrazole?
The InChIKey is JUEYFGYMSCITJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN3O2/c1-3-9-6(7)5(10(11)12)4(2)8-9/h3H2,1-2H3.
What are the key properties of 5-chloro-1-ethyl-3-methyl-4-nitropyrazole?
5-chloro-1-ethyl-3-methyl-4-nitropyrazole has a molecular weight of 189.60 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-ethyl-3-methyl-4-nitropyrazole is sourced from PubChem (CID 66020981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).