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

C11H20N4O2 — CID 66011109

IUPAC1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-3-methylbutan-2-amine
SMILESCCn1nc(C)c([N+](=O)[O-])c1CC(N)C(C)C
InChIInChI=1S/C11H20N4O2/c1-5-14-10(6-9(12)7(2)3)11(15(16)17)8(4)13-14/h7,9H,5-6,12H2,1-4H3
InChIKeyXPOFLZNCKZNDQL-UHFFFAOYSA-N
MW240.31 g/mol
LogP1.65
Rot. Bonds5

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

1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-3-methylbutan-2-amine (PubChem CID 66011109) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-3-methylbutan-2-amine
PubChem CID66011109
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC Name1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-3-methylbutan-2-amine
SMILESCCn1nc(C)c([N+](=O)[O-])c1CC(N)C(C)C
InChIInChI=1S/C11H20N4O2/c1-5-14-10(6-9(12)7(2)3)11(15(16)17)8(4)13-14/h7,9H,5-6,12H2,1-4H3
InChIKeyXPOFLZNCKZNDQL-UHFFFAOYSA-N
XLogP1.65
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 51.65
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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Related Compounds

5-(2-bromo-3,3-dimethylbutyl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66011510
5-(2-bromobutyl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66011511
5-(2-chlorobutyl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66013658
1-cyclopropyl-N-ethyl-2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)ethanamine
CID 66012476
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
5-(2-chloro-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66012872
5-(2-bromo-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66012873
1-cyclopropyl-2-(3-methyl-4-nitro-1-propylpyrazol-5-yl)ethanamine
CID 66029793
1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-yl]ethanamine
CID 103976800
5-(2-chloro-3,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazole
CID 66027671
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine
CID 102689139
1-ethyl-N,N,3-trimethyl-4-nitropyrazol-5-amine
CID 130557665

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-3-methylbutan-2-amine?
The IUPAC name of 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-3-methylbutan-2-amine (CID 66011109) is 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-3-methylbutan-2-amine.
What is the SMILES notation for 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-3-methylbutan-2-amine?
The canonical SMILES for 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-3-methylbutan-2-amine is CCn1nc(C)c([N+](=O)[O-])c1CC(N)C(C)C.
What is the InChIKey of 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-3-methylbutan-2-amine?
The InChIKey is XPOFLZNCKZNDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-5-14-10(6-9(12)7(2)3)11(15(16)17)8(4)13-14/h7,9H,5-6,12H2,1-4H3.
What are the key properties of 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-3-methylbutan-2-amine?
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-3-methylbutan-2-amine has a molecular weight of 240.31 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-3-methylbutan-2-amine is sourced from PubChem (CID 66011109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).