N-(1-methoxypropan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine

C9H16N4O3 — CID 43554216

IUPACN-(1-methoxypropan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCOCC(C)Nc1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C9H16N4O3/c1-6(5-16-4)10-9-8(13(14)15)7(2)11-12(9)3/h6,10H,5H2,1-4H3
InChIKeyTYNOEDOAGSNVCB-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.08
Rot. Bonds5

About N-(1-methoxypropan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine

N-(1-methoxypropan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 43554216) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is N-(1-methoxypropan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-(1-methoxypropan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID43554216
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC NameN-(1-methoxypropan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCOCC(C)Nc1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C9H16N4O3/c1-6(5-16-4)10-9-8(13(14)15)7(2)11-12(9)3/h6,10H,5H2,1-4H3
InChIKeyTYNOEDOAGSNVCB-UHFFFAOYSA-N
XLogP1.08
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]ethanol
CID 3104736
2-(5-amino-3-methyl-4-nitro-1H-pyrazol-1-yl)ethan-1-ol
CID 61735054
1,3-dimethyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-5-amine
CID 2809620
1-(1,3-Dimethyl-4-nitropyrazol-5-yl)-3-morpholin-4-ylurea
CID 2743713
Pyrazole, 5-cyclohexylamino-1,3-dimethyl-4-nitro-
CID 543253
4-(2,5-Dimethyl-4-nitro-pyrazol-3-yl)morpholine
CID 2807338
N-(2,5-dimethyl-4-nitro-2H-pyrazol-3-yl)-N',N'-dimethylpropane-1,3-diamine
CID 2807344
1,3-dimethyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
CID 43554241
1,3-dimethyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine
CID 60971160
1,3-dimethyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-5-amine
CID 63227087
1,3-dimethyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine
CID 63828161
1-ethyl-3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine
CID 66011639

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxypropan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-(1-methoxypropan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine (CID 43554216) is N-(1-methoxypropan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-(1-methoxypropan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-(1-methoxypropan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine is COCC(C)Nc1c([N+](=O)[O-])c(C)nn1C.
What is the InChIKey of N-(1-methoxypropan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is TYNOEDOAGSNVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3/c1-6(5-16-4)10-9-8(13(14)15)7(2)11-12(9)3/h6,10H,5H2,1-4H3.
What are the key properties of N-(1-methoxypropan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine?
N-(1-methoxypropan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 228.25 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxypropan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 43554216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).