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

C13H16N4O3 — CID 66028535

IUPAC2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyaniline
SMILESCc1nn(C(C)C)c(Oc2ccccc2N)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c1-8(2)16-13(12(17(18)19)9(3)15-16)20-11-7-5-4-6-10(11)14/h4-8H,14H2,1-3H3
InChIKeySYXCSNQOODCOLM-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.06
Rot. Bonds4

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

2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyaniline (PubChem CID 66028535) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyaniline.

Molecular Properties

Compound Name2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyaniline
PubChem CID66028535
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyaniline
SMILESCc1nn(C(C)C)c(Oc2ccccc2N)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c1-8(2)16-13(12(17(18)19)9(3)15-16)20-11-7-5-4-6-10(11)14/h4-8H,14H2,1-3H3
InChIKeySYXCSNQOODCOLM-UHFFFAOYSA-N
XLogP3.06
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyphenol
CID 66027378
5-(4-bromo-3-methylphenoxy)-3-methyl-4-nitro-1-propan-2-ylpyrazole
CID 83136031
2-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyphenol
CID 60869145
2-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile
CID 66025493
2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylphenol
CID 66027186
4-methyl-5-(2-nitrophenoxy)-N,1-di(propan-2-yl)pyrazole-3-carboxamide
CID 91633519
3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine
CID 66025475
2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-1-phenylethanol
CID 66024160
ethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate
CID 135265179
5-(2,3-difluorophenoxy)-3-methyl-1-propan-2-ylpyrazol-4-amine
CID 66026396
3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyaniline
CID 54908951
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 130500598

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyaniline?
The IUPAC name of 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyaniline (CID 66028535) is 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyaniline.
What is the SMILES notation for 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyaniline?
The canonical SMILES for 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyaniline is Cc1nn(C(C)C)c(Oc2ccccc2N)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyaniline?
The InChIKey is SYXCSNQOODCOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-8(2)16-13(12(17(18)19)9(3)15-16)20-11-7-5-4-6-10(11)14/h4-8H,14H2,1-3H3.
What are the key properties of 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyaniline?
2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyaniline has a molecular weight of 276.30 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyaniline is sourced from PubChem (CID 66028535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).