N-ethyl-3-(1-ethylpyrazol-4-yl)oxy-5-nitroaniline

C13H16N4O3 — CID 116805883

IUPACN-ethyl-3-(1-ethylpyrazol-4-yl)oxy-5-nitroaniline
SMILESCCNc1cc(Oc2cnn(CC)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O3/c1-3-14-10-5-11(17(18)19)7-12(6-10)20-13-8-15-16(4-2)9-13/h5-9,14H,3-4H2,1-2H3
InChIKeyMTVVCGIKVQJUPL-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.04
Rot. Bonds6

About N-ethyl-3-(1-ethylpyrazol-4-yl)oxy-5-nitroaniline

N-ethyl-3-(1-ethylpyrazol-4-yl)oxy-5-nitroaniline (PubChem CID 116805883) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is N-ethyl-3-(1-ethylpyrazol-4-yl)oxy-5-nitroaniline.

Molecular Properties

Compound NameN-ethyl-3-(1-ethylpyrazol-4-yl)oxy-5-nitroaniline
PubChem CID116805883
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC NameN-ethyl-3-(1-ethylpyrazol-4-yl)oxy-5-nitroaniline
SMILESCCNc1cc(Oc2cnn(CC)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O3/c1-3-14-10-5-11(17(18)19)7-12(6-10)20-13-8-15-16(4-2)9-13/h5-9,14H,3-4H2,1-2H3
InChIKeyMTVVCGIKVQJUPL-UHFFFAOYSA-N
XLogP3.04
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.04
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

3-(3,5-difluorophenoxy)-N-ethyl-5-nitroaniline
CID 80880134
3-(3-bromo-5-fluorophenoxy)-N-ethyl-5-nitroaniline
CID 81314543
N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
3-[3-(ethylamino)-5-nitrophenoxy]benzonitrile
CID 80865968
N-ethyl-3-(2-methylpropoxy)-5-nitroaniline
CID 80860634
2-(1-ethylpyrazol-4-yl)oxy-5-nitrobenzoic acid
CID 116800744
N-ethyl-3-nitro-5-pentan-2-yloxyaniline
CID 102989295
N-(2,6-dichloro-4-nitrophenyl)-1-ethylpyrazol-4-amine
CID 104917216
N-(2,6-difluoro-4-nitrophenyl)-1-ethylpyrazol-4-amine
CID 103828470
2-[4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500613
N,1-diethylpyrazol-4-amine
CID 43543394
N-ethyl-3-nitro-5-(2-piperidin-1-ylethoxy)aniline
CID 80879267

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(1-ethylpyrazol-4-yl)oxy-5-nitroaniline?
The IUPAC name of N-ethyl-3-(1-ethylpyrazol-4-yl)oxy-5-nitroaniline (CID 116805883) is N-ethyl-3-(1-ethylpyrazol-4-yl)oxy-5-nitroaniline.
What is the SMILES notation for N-ethyl-3-(1-ethylpyrazol-4-yl)oxy-5-nitroaniline?
The canonical SMILES for N-ethyl-3-(1-ethylpyrazol-4-yl)oxy-5-nitroaniline is CCNc1cc(Oc2cnn(CC)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-3-(1-ethylpyrazol-4-yl)oxy-5-nitroaniline?
The InChIKey is MTVVCGIKVQJUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-3-14-10-5-11(17(18)19)7-12(6-10)20-13-8-15-16(4-2)9-13/h5-9,14H,3-4H2,1-2H3.
What are the key properties of N-ethyl-3-(1-ethylpyrazol-4-yl)oxy-5-nitroaniline?
N-ethyl-3-(1-ethylpyrazol-4-yl)oxy-5-nitroaniline has a molecular weight of 276.30 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(1-ethylpyrazol-4-yl)oxy-5-nitroaniline is sourced from PubChem (CID 116805883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).