3-(3-ethoxy-4-nitrophenoxy)-5-methylpyrazole-1-carbaldehyde

C13H13N3O5 — CID 142163379

IUPAC3-(3-ethoxy-4-nitrophenoxy)-5-methylpyrazole-1-carbaldehyde
SMILESCCOc1cc(Oc2cc(C)n(C=O)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O5/c1-3-20-12-7-10(4-5-11(12)16(18)19)21-13-6-9(2)15(8-17)14-13/h4-8H,3H2,1-2H3
InChIKeyPYXWGRCFEXCIDQ-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.33
Rot. Bonds6

About 3-(3-ethoxy-4-nitrophenoxy)-5-methylpyrazole-1-carbaldehyde

3-(3-ethoxy-4-nitrophenoxy)-5-methylpyrazole-1-carbaldehyde (PubChem CID 142163379) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 3-(3-ethoxy-4-nitrophenoxy)-5-methylpyrazole-1-carbaldehyde.

Molecular Properties

Compound Name3-(3-ethoxy-4-nitrophenoxy)-5-methylpyrazole-1-carbaldehyde
PubChem CID142163379
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name3-(3-ethoxy-4-nitrophenoxy)-5-methylpyrazole-1-carbaldehyde
SMILESCCOc1cc(Oc2cc(C)n(C=O)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O5/c1-3-20-12-7-10(4-5-11(12)16(18)19)21-13-6-9(2)15(8-17)14-13/h4-8H,3H2,1-2H3
InChIKeyPYXWGRCFEXCIDQ-UHFFFAOYSA-N
XLogP2.33
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-ethoxy-4-nitrophenoxy)-2-nitropyridine
CID 133424666
4-(4-bromo-2-methylphenoxy)-2-ethoxy-1-nitrobenzene
CID 63670402
4-(3-ethoxy-4-nitrophenoxy)benzamide
CID 133425253
5-[(3-ethoxy-4-nitrophenoxy)methyl]-1-methyl-1,2,4-triazole
CID 99826098
2-chloro-1-(3-ethoxy-4-nitrophenoxy)-3-iodo-4-(trifluoromethyl)benzene
CID 174456095
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
4-(3-ethoxy-4-nitrophenoxy)cyclohexan-1-amine
CID 63675702
1-(3-ethoxy-4-nitrophenoxy)-4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylbenzene
CID 86639438
1-nitro-4-[4-nitro-3-(2,2,2-trifluoroethoxy)phenoxy]-2-(2,2,2-trifluoroethoxy)benzene
CID 88829100
2-(3-ethoxy-4-methylphenoxy)-5-nitropyrimidine
CID 67236723
N'-(3-ethoxy-4-nitrophenyl)-N'-ethylethane-1,2-diamine
CID 114900597
1-nitro-2,4-bis(prop-2-enoxy)benzene
CID 46210791

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-4-nitrophenoxy)-5-methylpyrazole-1-carbaldehyde?
The IUPAC name of 3-(3-ethoxy-4-nitrophenoxy)-5-methylpyrazole-1-carbaldehyde (CID 142163379) is 3-(3-ethoxy-4-nitrophenoxy)-5-methylpyrazole-1-carbaldehyde.
What is the SMILES notation for 3-(3-ethoxy-4-nitrophenoxy)-5-methylpyrazole-1-carbaldehyde?
The canonical SMILES for 3-(3-ethoxy-4-nitrophenoxy)-5-methylpyrazole-1-carbaldehyde is CCOc1cc(Oc2cc(C)n(C=O)n2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(3-ethoxy-4-nitrophenoxy)-5-methylpyrazole-1-carbaldehyde?
The InChIKey is PYXWGRCFEXCIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-3-20-12-7-10(4-5-11(12)16(18)19)21-13-6-9(2)15(8-17)14-13/h4-8H,3H2,1-2H3.
What are the key properties of 3-(3-ethoxy-4-nitrophenoxy)-5-methylpyrazole-1-carbaldehyde?
3-(3-ethoxy-4-nitrophenoxy)-5-methylpyrazole-1-carbaldehyde has a molecular weight of 291.26 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-4-nitrophenoxy)-5-methylpyrazole-1-carbaldehyde is sourced from PubChem (CID 142163379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).