3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline

C12H14N4O3 — CID 80877774

IUPAC3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
SMILESCc1nn(C)c(C)c1Oc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O3/c1-7-12(8(2)15(3)14-7)19-11-5-9(13)4-10(6-11)16(17)18/h4-6H,13H2,1-3H3
InChIKeyKNMDMQYUCUQJRW-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.32
Rot. Bonds3

About 3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline

3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline (PubChem CID 80877774) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline.

Molecular Properties

Compound Name3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
PubChem CID80877774
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
SMILESCc1nn(C)c(C)c1Oc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O3/c1-7-12(8(2)15(3)14-7)19-11-5-9(13)4-10(6-11)16(17)18/h4-6H,13H2,1-3H3
InChIKeyKNMDMQYUCUQJRW-UHFFFAOYSA-N
XLogP2.32
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.32
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

2-chloro-4-nitro-6-(1,3,5-trimethylpyrazol-4-yl)oxypyridine
CID 114070745
3-propoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
CID 80747977
3-(2,6-dimethoxyphenoxy)-5-nitroaniline
CID 80865638
3-(3,4-dichlorophenoxy)-5-nitroaniline
CID 80874924
3-(4-iodophenoxy)-5-nitroaniline
CID 5057933
3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyaniline
CID 54908951
3-(2-bromo-6-nitrophenoxy)-5-nitroaniline
CID 81496661
4-(bromomethyl)-5-(3-bromo-5-nitrophenoxy)-1,3-dimethylpyrazole
CID 107089480
3-(2-ethylphenoxy)-5-nitroaniline
CID 80875741
5-nitro-6-(1,3,5-trimethylpyrazol-4-yl)oxypyridine-3-carboxylic acid
CID 81440461
4-(3-amino-5-nitrophenoxy)benzoic acid
CID 174260769
1-methyl-3-nitropyrazol-5-amine
CID 14614016

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline?
The IUPAC name of 3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline (CID 80877774) is 3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline.
What is the SMILES notation for 3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline?
The canonical SMILES for 3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline is Cc1nn(C)c(C)c1Oc1cc(N)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline?
The InChIKey is KNMDMQYUCUQJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-7-12(8(2)15(3)14-7)19-11-5-9(13)4-10(6-11)16(17)18/h4-6H,13H2,1-3H3.
What are the key properties of 3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline?
3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline has a molecular weight of 262.27 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline is sourced from PubChem (CID 80877774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).