1-ethyl-3-methyl-N-(2-methylbut-3-yn-2-yl)-4-nitropyrazol-5-amine

C11H16N4O2 — CID 66013007

IUPAC1-ethyl-3-methyl-N-(2-methylbut-3-yn-2-yl)-4-nitropyrazol-5-amine
SMILESC#CC(C)(C)Nc1c([N+](=O)[O-])c(C)nn1CC
InChIInChI=1S/C11H16N4O2/c1-6-11(4,5)12-10-9(15(16)17)8(3)13-14(10)7-2/h1,12H,7H2,2-5H3
InChIKeyLNWLACWJZYXTLE-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.94
Rot. Bonds4

About 1-ethyl-3-methyl-N-(2-methylbut-3-yn-2-yl)-4-nitropyrazol-5-amine

1-ethyl-3-methyl-N-(2-methylbut-3-yn-2-yl)-4-nitropyrazol-5-amine (PubChem CID 66013007) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-ethyl-3-methyl-N-(2-methylbut-3-yn-2-yl)-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name1-ethyl-3-methyl-N-(2-methylbut-3-yn-2-yl)-4-nitropyrazol-5-amine
PubChem CID66013007
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name1-ethyl-3-methyl-N-(2-methylbut-3-yn-2-yl)-4-nitropyrazol-5-amine
SMILESC#CC(C)(C)Nc1c([N+](=O)[O-])c(C)nn1CC
InChIInChI=1S/C11H16N4O2/c1-6-11(4,5)12-10-9(15(16)17)8(3)13-14(10)7-2/h1,12H,7H2,2-5H3
InChIKeyLNWLACWJZYXTLE-UHFFFAOYSA-N
XLogP1.94
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.94
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropan-1-ol
CID 66013367
N-but-3-yn-2-yl-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 114417991
2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine
CID 115310277
1-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 66012600
N-ethyl-N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66013610
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propane-1,3-diol
CID 66012422
N-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]acetamide
CID 66012195
N-[[1-(dimethylamino)cyclobutyl]methyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 105418962
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid
CID 66012374
1-ethyl-3-methyl-4-nitro-N-(3-propoxypropyl)pyrazol-5-amine
CID 82944468
N-cyclohexyl-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 66012574

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-N-(2-methylbut-3-yn-2-yl)-4-nitropyrazol-5-amine?
The IUPAC name of 1-ethyl-3-methyl-N-(2-methylbut-3-yn-2-yl)-4-nitropyrazol-5-amine (CID 66013007) is 1-ethyl-3-methyl-N-(2-methylbut-3-yn-2-yl)-4-nitropyrazol-5-amine.
What is the SMILES notation for 1-ethyl-3-methyl-N-(2-methylbut-3-yn-2-yl)-4-nitropyrazol-5-amine?
The canonical SMILES for 1-ethyl-3-methyl-N-(2-methylbut-3-yn-2-yl)-4-nitropyrazol-5-amine is C#CC(C)(C)Nc1c([N+](=O)[O-])c(C)nn1CC.
What is the InChIKey of 1-ethyl-3-methyl-N-(2-methylbut-3-yn-2-yl)-4-nitropyrazol-5-amine?
The InChIKey is LNWLACWJZYXTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-6-11(4,5)12-10-9(15(16)17)8(3)13-14(10)7-2/h1,12H,7H2,2-5H3.
What are the key properties of 1-ethyl-3-methyl-N-(2-methylbut-3-yn-2-yl)-4-nitropyrazol-5-amine?
1-ethyl-3-methyl-N-(2-methylbut-3-yn-2-yl)-4-nitropyrazol-5-amine has a molecular weight of 236.27 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-N-(2-methylbut-3-yn-2-yl)-4-nitropyrazol-5-amine is sourced from PubChem (CID 66013007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).