N-(2,2-dimethoxyethyl)-1-methyl-4-nitropyrazol-3-amine

C8H14N4O4 — CID 107390111

IUPACN-(2,2-dimethoxyethyl)-1-methyl-4-nitropyrazol-3-amine
SMILESCOC(CNc1nn(C)cc1[N+](=O)[O-])OC
InChIInChI=1S/C8H14N4O4/c1-11-5-6(12(13)14)8(10-11)9-4-7(15-2)16-3/h5,7H,4H2,1-3H3,(H,9,10)
InChIKeyCZHDOYZPFFTSDO-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.36
Rot. Bonds6

About N-(2,2-dimethoxyethyl)-1-methyl-4-nitropyrazol-3-amine

N-(2,2-dimethoxyethyl)-1-methyl-4-nitropyrazol-3-amine (PubChem CID 107390111) has the molecular formula C8H14N4O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-1-methyl-4-nitropyrazol-3-amine.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-1-methyl-4-nitropyrazol-3-amine
PubChem CID107390111
Molecular FormulaC8H14N4O4
Molecular Weight230.22 g/mol
Exact Mass230.10
IUPAC NameN-(2,2-dimethoxyethyl)-1-methyl-4-nitropyrazol-3-amine
SMILESCOC(CNc1nn(C)cc1[N+](=O)[O-])OC
InChIInChI=1S/C8H14N4O4/c1-11-5-6(12(13)14)8(10-11)9-4-7(15-2)16-3/h5,7H,4H2,1-3H3,(H,9,10)
InChIKeyCZHDOYZPFFTSDO-UHFFFAOYSA-N
XLogP0.36
TPSA91.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

4-methyl-1-[(1-methyl-4-nitropyrazol-3-yl)amino]pentan-2-ol
CID 107153465
1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine
CID 103079653
1-methyl-4-nitro-N-(3-propoxypropyl)pyrazol-3-amine
CID 103080049
1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-3-amine
CID 103079933
2-[(1-methyl-4-nitropyrazol-3-yl)amino]acetamide
CID 103079637
1-methyl-4-nitro-N-(2,2,3,3-tetrafluoropropyl)pyrazol-3-amine
CID 106293717
5-methyl-3-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]hexanoic acid
CID 103079354
2-N,2-N,2-trimethyl-1-N-(1-methyl-4-nitropyrazol-3-yl)propane-1,2-diamine
CID 103079835
N-(1-methoxy-3-methylbutan-2-yl)-1-methyl-4-nitropyrazol-3-amine
CID 103079967
N-ethyl-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine
CID 103080213
5-[(1-methyl-4-nitropyrazol-3-yl)amino]pentan-1-ol
CID 107318026
3-[(1-methyl-4-nitropyrazol-3-yl)amino]-N-(2-methylpropyl)propanamide
CID 103080082

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-1-methyl-4-nitropyrazol-3-amine?
The IUPAC name of N-(2,2-dimethoxyethyl)-1-methyl-4-nitropyrazol-3-amine (CID 107390111) is N-(2,2-dimethoxyethyl)-1-methyl-4-nitropyrazol-3-amine.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-1-methyl-4-nitropyrazol-3-amine?
The canonical SMILES for N-(2,2-dimethoxyethyl)-1-methyl-4-nitropyrazol-3-amine is COC(CNc1nn(C)cc1[N+](=O)[O-])OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-1-methyl-4-nitropyrazol-3-amine?
The InChIKey is CZHDOYZPFFTSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O4/c1-11-5-6(12(13)14)8(10-11)9-4-7(15-2)16-3/h5,7H,4H2,1-3H3,(H,9,10).
What are the key properties of N-(2,2-dimethoxyethyl)-1-methyl-4-nitropyrazol-3-amine?
N-(2,2-dimethoxyethyl)-1-methyl-4-nitropyrazol-3-amine has a molecular weight of 230.22 g/mol, XLogP of 0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-1-methyl-4-nitropyrazol-3-amine is sourced from PubChem (CID 107390111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).