N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine

C7H12N4O3 — CID 130500598

IUPACN-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine
SMILESCc1nn(C(C)C)c(NO)c1[N+](=O)[O-]
InChIInChI=1S/C7H12N4O3/c1-4(2)10-7(9-12)6(11(13)14)5(3)8-10/h4,9,12H,1-3H3
InChIKeyXKIKDVNKOWICET-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.48
Rot. Bonds3

About N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine

N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine (PubChem CID 130500598) has the molecular formula C7H12N4O3 and a molecular weight of 200.20 g/mol. Its IUPAC name is N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine.

Molecular Properties

Compound NameN-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine
PubChem CID130500598
Molecular FormulaC7H12N4O3
Molecular Weight200.20 g/mol
Exact Mass200.09
IUPAC NameN-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine
SMILESCc1nn(C(C)C)c(NO)c1[N+](=O)[O-]
InChIInChI=1S/C7H12N4O3/c1-4(2)10-7(9-12)6(11(13)14)5(3)8-10/h4,9,12H,1-3H3
InChIKeyXKIKDVNKOWICET-UHFFFAOYSA-N
XLogP1.48
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.48
H-Bond Donors ≤ 52
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

N-(2,2-dimethylpropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029461
methyl 2-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetate
CID 66030027
N-(1-methoxypropan-2-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66028866
N-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 103462618
N-(azetidin-3-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66188441
5-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]hexanoic acid
CID 82847725
2-ethyl-2-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butan-1-ol
CID 66028118
3-methyl-2-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butane-1,2-diamine
CID 66027567
N-(2-methoxypropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 102698892
3-methyl-2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]butanoic acid
CID 66027318
3-methyl-4-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butanoic acid
CID 81065258
3-methyl-4-nitro-1-propan-2-yl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrazol-5-amine
CID 79359954

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine?
The IUPAC name of N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine (CID 130500598) is N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine.
What is the SMILES notation for N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine?
The canonical SMILES for N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine is Cc1nn(C(C)C)c(NO)c1[N+](=O)[O-].
What is the InChIKey of N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine?
The InChIKey is XKIKDVNKOWICET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O3/c1-4(2)10-7(9-12)6(11(13)14)5(3)8-10/h4,9,12H,1-3H3.
What are the key properties of N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine?
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine has a molecular weight of 200.20 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine is sourced from PubChem (CID 130500598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).