3-ethyl-N,N,1-trimethyl-4-nitropyrazol-5-amine

C8H14N4O2 — CID 130557668

IUPAC3-ethyl-N,N,1-trimethyl-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(N(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C8H14N4O2/c1-5-6-7(12(13)14)8(10(2)3)11(4)9-6/h5H2,1-4H3
InChIKeyDKQKELICIJADEU-UHFFFAOYSA-N
MW198.23 g/mol
LogP0.96
Rot. Bonds3

About 3-ethyl-N,N,1-trimethyl-4-nitropyrazol-5-amine

3-ethyl-N,N,1-trimethyl-4-nitropyrazol-5-amine (PubChem CID 130557668) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is 3-ethyl-N,N,1-trimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name3-ethyl-N,N,1-trimethyl-4-nitropyrazol-5-amine
PubChem CID130557668
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name3-ethyl-N,N,1-trimethyl-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(N(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C8H14N4O2/c1-5-6-7(12(13)14)8(10(2)3)11(4)9-6/h5H2,1-4H3
InChIKeyDKQKELICIJADEU-UHFFFAOYSA-N
XLogP0.96
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-N,N,1-trimethyl-4-nitropyrazol-5-amine?
The IUPAC name of 3-ethyl-N,N,1-trimethyl-4-nitropyrazol-5-amine (CID 130557668) is 3-ethyl-N,N,1-trimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for 3-ethyl-N,N,1-trimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for 3-ethyl-N,N,1-trimethyl-4-nitropyrazol-5-amine is CCc1nn(C)c(N(C)C)c1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-N,N,1-trimethyl-4-nitropyrazol-5-amine?
The InChIKey is DKQKELICIJADEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-5-6-7(12(13)14)8(10(2)3)11(4)9-6/h5H2,1-4H3.
What are the key properties of 3-ethyl-N,N,1-trimethyl-4-nitropyrazol-5-amine?
3-ethyl-N,N,1-trimethyl-4-nitropyrazol-5-amine has a molecular weight of 198.23 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N,N,1-trimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 130557668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).