1-ethyl-3-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitropyrazol-5-amine

C12H20N4O3 — CID 114468858

IUPAC1-ethyl-3-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitropyrazol-5-amine
SMILESC=C(C)COCCNc1c([N+](=O)[O-])c(C)nn1CC
InChIInChI=1S/C12H20N4O3/c1-5-15-12(11(16(17)18)10(4)14-15)13-6-7-19-8-9(2)3/h13H,2,5-8H2,1,3-4H3
InChIKeyQENRQFLLGOIHFF-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.12
Rot. Bonds8

About 1-ethyl-3-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitropyrazol-5-amine

1-ethyl-3-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitropyrazol-5-amine (PubChem CID 114468858) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-ethyl-3-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name1-ethyl-3-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitropyrazol-5-amine
PubChem CID114468858
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name1-ethyl-3-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitropyrazol-5-amine
SMILESC=C(C)COCCNc1c([N+](=O)[O-])c(C)nn1CC
InChIInChI=1S/C12H20N4O3/c1-5-15-12(11(16(17)18)10(4)14-15)13-6-7-19-8-9(2)3/h13H,2,5-8H2,1,3-4H3
InChIKeyQENRQFLLGOIHFF-UHFFFAOYSA-N
XLogP2.12
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-methyl-4-nitro-N-(3-propoxypropyl)pyrazol-5-amine
CID 82944468
N-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]acetamide
CID 66012195
N-ethyl-N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66013610
N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 83030491
5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]pentanoic acid
CID 66013355
6-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]hexanoic acid
CID 66012370
4-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol
CID 66011621
1-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 66012600
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropan-1-ol
CID 66013367
3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid
CID 66012374
N-[2-(4-aminophenyl)ethyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 66011658
N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013299

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitropyrazol-5-amine?
The IUPAC name of 1-ethyl-3-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitropyrazol-5-amine (CID 114468858) is 1-ethyl-3-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitropyrazol-5-amine.
What is the SMILES notation for 1-ethyl-3-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitropyrazol-5-amine?
The canonical SMILES for 1-ethyl-3-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitropyrazol-5-amine is C=C(C)COCCNc1c([N+](=O)[O-])c(C)nn1CC.
What is the InChIKey of 1-ethyl-3-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitropyrazol-5-amine?
The InChIKey is QENRQFLLGOIHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-5-15-12(11(16(17)18)10(4)14-15)13-6-7-19-8-9(2)3/h13H,2,5-8H2,1,3-4H3.
What are the key properties of 1-ethyl-3-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitropyrazol-5-amine?
1-ethyl-3-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitropyrazol-5-amine has a molecular weight of 268.32 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitropyrazol-5-amine is sourced from PubChem (CID 114468858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).