N-ethyl-2-nitro-3-(1,3,5-trimethylpyrazol-4-yl)oxyaniline

C14H18N4O3 — CID 80870608

IUPACN-ethyl-2-nitro-3-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
SMILESCCNc1cccc(Oc2c(C)nn(C)c2C)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3/c1-5-15-11-7-6-8-12(13(11)18(19)20)21-14-9(2)16-17(4)10(14)3/h6-8,15H,5H2,1-4H3
InChIKeyJSJVEAYAYAPLQQ-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.17
Rot. Bonds5

About N-ethyl-2-nitro-3-(1,3,5-trimethylpyrazol-4-yl)oxyaniline

N-ethyl-2-nitro-3-(1,3,5-trimethylpyrazol-4-yl)oxyaniline (PubChem CID 80870608) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-ethyl-2-nitro-3-(1,3,5-trimethylpyrazol-4-yl)oxyaniline.

Molecular Properties

Compound NameN-ethyl-2-nitro-3-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
PubChem CID80870608
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC NameN-ethyl-2-nitro-3-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
SMILESCCNc1cccc(Oc2c(C)nn(C)c2C)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3/c1-5-15-11-7-6-8-12(13(11)18(19)20)21-14-9(2)16-17(4)10(14)3/h6-8,15H,5H2,1-4H3
InChIKeyJSJVEAYAYAPLQQ-UHFFFAOYSA-N
XLogP3.17
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.17
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

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CID 107662799
N-ethyl-3-(2-ethylphenoxy)-2-nitroaniline
CID 80875743
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
3-(3,5-difluorophenoxy)-N-ethyl-2-nitroaniline
CID 80880492
3-(4-chloro-2-methylphenoxy)-N-ethyl-2-nitroaniline
CID 80865072
3-(4-bromo-3-methylphenoxy)-N-ethyl-2-nitroaniline
CID 83135658
3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-nitro-N-propylaniline
CID 106598559
3-but-3-enoxy-N-ethyl-2-nitroaniline
CID 80862115
N-ethyl-3-heptoxy-2-nitroaniline
CID 80861681
3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline
CID 80871733
N-ethyl-2-nitro-3-(thiophen-2-ylmethoxy)aniline
CID 80872815
1-N-ethyl-2-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine
CID 80790980

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-nitro-3-(1,3,5-trimethylpyrazol-4-yl)oxyaniline?
The IUPAC name of N-ethyl-2-nitro-3-(1,3,5-trimethylpyrazol-4-yl)oxyaniline (CID 80870608) is N-ethyl-2-nitro-3-(1,3,5-trimethylpyrazol-4-yl)oxyaniline.
What is the SMILES notation for N-ethyl-2-nitro-3-(1,3,5-trimethylpyrazol-4-yl)oxyaniline?
The canonical SMILES for N-ethyl-2-nitro-3-(1,3,5-trimethylpyrazol-4-yl)oxyaniline is CCNc1cccc(Oc2c(C)nn(C)c2C)c1[N+](=O)[O-].
What is the InChIKey of N-ethyl-2-nitro-3-(1,3,5-trimethylpyrazol-4-yl)oxyaniline?
The InChIKey is JSJVEAYAYAPLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-5-15-11-7-6-8-12(13(11)18(19)20)21-14-9(2)16-17(4)10(14)3/h6-8,15H,5H2,1-4H3.
What are the key properties of N-ethyl-2-nitro-3-(1,3,5-trimethylpyrazol-4-yl)oxyaniline?
N-ethyl-2-nitro-3-(1,3,5-trimethylpyrazol-4-yl)oxyaniline has a molecular weight of 290.32 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-nitro-3-(1,3,5-trimethylpyrazol-4-yl)oxyaniline is sourced from PubChem (CID 80870608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).