3-ethyl-1-methyl-4-nitro-N-(2,3,3-trimethylbutyl)pyrazol-5-amine

C13H24N4O2 — CID 83093739

IUPAC3-ethyl-1-methyl-4-nitro-N-(2,3,3-trimethylbutyl)pyrazol-5-amine
SMILESCCc1nn(C)c(NCC(C)C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H24N4O2/c1-7-10-11(17(18)19)12(16(6)15-10)14-8-9(2)13(3,4)5/h9,14H,7-8H2,1-6H3
InChIKeyGPRRYWWKYWEYGW-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.98
Rot. Bonds5

About 3-ethyl-1-methyl-4-nitro-N-(2,3,3-trimethylbutyl)pyrazol-5-amine

3-ethyl-1-methyl-4-nitro-N-(2,3,3-trimethylbutyl)pyrazol-5-amine (PubChem CID 83093739) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-ethyl-1-methyl-4-nitro-N-(2,3,3-trimethylbutyl)pyrazol-5-amine.

Molecular Properties

Compound Name3-ethyl-1-methyl-4-nitro-N-(2,3,3-trimethylbutyl)pyrazol-5-amine
PubChem CID83093739
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Name3-ethyl-1-methyl-4-nitro-N-(2,3,3-trimethylbutyl)pyrazol-5-amine
SMILESCCc1nn(C)c(NCC(C)C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H24N4O2/c1-7-10-11(17(18)19)12(16(6)15-10)14-8-9(2)13(3,4)5/h9,14H,7-8H2,1-6H3
InChIKeyGPRRYWWKYWEYGW-UHFFFAOYSA-N
XLogP2.98
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.98
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

3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-1,1,1-trifluoropropan-2-ol
CID 103888520
N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 66015633
2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butanoic acid
CID 66013959
3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-2-hydroxypropanamide
CID 106170710
N-ethyl-N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66015428
3-ethyl-1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-5-amine
CID 66015007
1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine
CID 66019067
2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-1-ol
CID 79246133
3-ethyl-N-[(1-ethylcyclopropyl)methyl]-1-methyl-4-nitropyrazol-5-amine
CID 113346535
2-N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-methylpropane-1,2-diamine
CID 66016810
2-ethyl-2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butan-1-ol
CID 103889030
N,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine
CID 115302974

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-4-nitro-N-(2,3,3-trimethylbutyl)pyrazol-5-amine?
The IUPAC name of 3-ethyl-1-methyl-4-nitro-N-(2,3,3-trimethylbutyl)pyrazol-5-amine (CID 83093739) is 3-ethyl-1-methyl-4-nitro-N-(2,3,3-trimethylbutyl)pyrazol-5-amine.
What is the SMILES notation for 3-ethyl-1-methyl-4-nitro-N-(2,3,3-trimethylbutyl)pyrazol-5-amine?
The canonical SMILES for 3-ethyl-1-methyl-4-nitro-N-(2,3,3-trimethylbutyl)pyrazol-5-amine is CCc1nn(C)c(NCC(C)C(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-1-methyl-4-nitro-N-(2,3,3-trimethylbutyl)pyrazol-5-amine?
The InChIKey is GPRRYWWKYWEYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2/c1-7-10-11(17(18)19)12(16(6)15-10)14-8-9(2)13(3,4)5/h9,14H,7-8H2,1-6H3.
What are the key properties of 3-ethyl-1-methyl-4-nitro-N-(2,3,3-trimethylbutyl)pyrazol-5-amine?
3-ethyl-1-methyl-4-nitro-N-(2,3,3-trimethylbutyl)pyrazol-5-amine has a molecular weight of 268.36 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-4-nitro-N-(2,3,3-trimethylbutyl)pyrazol-5-amine is sourced from PubChem (CID 83093739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).