3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyaniline

C11H12N4O3 — CID 54908951

IUPAC3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyaniline
SMILESCc1nn(C)c(Oc2cccc(N)c2)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O3/c1-7-10(15(16)17)11(14(2)13-7)18-9-5-3-4-8(12)6-9/h3-6H,12H2,1-2H3
InChIKeyYZZDMCIJPRNHBZ-UHFFFAOYSA-N
MW248.24 g/mol
LogP2.01
Rot. Bonds3

About 3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyaniline

3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyaniline (PubChem CID 54908951) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyaniline.

Molecular Properties

Compound Name3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyaniline
PubChem CID54908951
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyaniline
SMILESCc1nn(C)c(Oc2cccc(N)c2)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O3/c1-7-10(15(16)17)11(14(2)13-7)18-9-5-3-4-8(12)6-9/h3-6H,12H2,1-2H3
InChIKeyYZZDMCIJPRNHBZ-UHFFFAOYSA-N
XLogP2.01
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 52.01
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-(1,3-dimethyl-4-nitropyrazol-5-yl)oxybenzoic acid
CID 61395592
1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carboxylic acid
CID 61031648
3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyphenol
CID 66027378
1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carbonitrile
CID 63753195
2-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyphenol
CID 60869145
3-(4-methyl-2-nitrophenoxy)aniline
CID 54908905
methyl 4-(1,3-dimethyl-4-nitropyrazol-5-yl)oxy-2-methoxybenzoate
CID 167774102
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]aniline
CID 113274124
3-(3,5-difluoro-2-nitrophenoxy)aniline
CID 115509825
(1,3-dimethyl-4-nitropyrazol-5-yl) hydrogen carbonate
CID 70473634
3-(2-nitrophenoxy)aniline
CID 12638058
3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
CID 80877774

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyaniline?
The IUPAC name of 3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyaniline (CID 54908951) is 3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyaniline.
What is the SMILES notation for 3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyaniline?
The canonical SMILES for 3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyaniline is Cc1nn(C)c(Oc2cccc(N)c2)c1[N+](=O)[O-].
What is the InChIKey of 3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyaniline?
The InChIKey is YZZDMCIJPRNHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-7-10(15(16)17)11(14(2)13-7)18-9-5-3-4-8(12)6-9/h3-6H,12H2,1-2H3.
What are the key properties of 3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyaniline?
3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyaniline has a molecular weight of 248.24 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyaniline is sourced from PubChem (CID 54908951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).