1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3,3-dimethylbutan-2-amine

C12H22N4O2 — CID 66016266

IUPAC1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3,3-dimethylbutan-2-amine
SMILESCCc1nn(C)c(CC(N)C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H22N4O2/c1-6-8-11(16(17)18)9(15(5)14-8)7-10(13)12(2,3)4/h10H,6-7,13H2,1-5H3
InChIKeyUZFVPNVHOADTQK-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.81
Rot. Bonds4

About 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3,3-dimethylbutan-2-amine

1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3,3-dimethylbutan-2-amine (PubChem CID 66016266) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3,3-dimethylbutan-2-amine
PubChem CID66016266
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3,3-dimethylbutan-2-amine
SMILESCCc1nn(C)c(CC(N)C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H22N4O2/c1-6-8-11(16(17)18)9(15(5)14-8)7-10(13)12(2,3)4/h10H,6-7,13H2,1-5H3
InChIKeyUZFVPNVHOADTQK-UHFFFAOYSA-N
XLogP1.81
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
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 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3,3-dimethylbutan-2-amine?
The IUPAC name of 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3,3-dimethylbutan-2-amine (CID 66016266) is 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3,3-dimethylbutan-2-amine.
What is the SMILES notation for 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3,3-dimethylbutan-2-amine?
The canonical SMILES for 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3,3-dimethylbutan-2-amine is CCc1nn(C)c(CC(N)C(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3,3-dimethylbutan-2-amine?
The InChIKey is UZFVPNVHOADTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-6-8-11(16(17)18)9(15(5)14-8)7-10(13)12(2,3)4/h10H,6-7,13H2,1-5H3.
What are the key properties of 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3,3-dimethylbutan-2-amine?
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3,3-dimethylbutan-2-amine has a molecular weight of 254.33 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3,3-dimethylbutan-2-amine is sourced from PubChem (CID 66016266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).