(4-ethoxycarbonyl-1-methylpyrazol-3-yl)-methoxy-oxoazanium

C8H12N3O4+ — CID 145168844

IUPAC(4-ethoxycarbonyl-1-methylpyrazol-3-yl)-methoxy-oxoazanium
SMILESCCOC(=O)c1cn(C)nc1[N+](=O)OC
InChIInChI=1S/C8H12N3O4/c1-4-15-8(12)6-5-10(2)9-7(6)11(13)14-3/h5H,4H2,1-3H3/q+1
InChIKeyCFPDQZQQFHJHGH-UHFFFAOYSA-N
MW214.20 g/mol
LogP0.57
Rot. Bonds4

About (4-ethoxycarbonyl-1-methylpyrazol-3-yl)-methoxy-oxoazanium

(4-ethoxycarbonyl-1-methylpyrazol-3-yl)-methoxy-oxoazanium (PubChem CID 145168844) has the molecular formula C8H12N3O4+ and a molecular weight of 214.20 g/mol. Its IUPAC name is (4-ethoxycarbonyl-1-methylpyrazol-3-yl)-methoxy-oxoazanium.

Molecular Properties

Compound Name(4-ethoxycarbonyl-1-methylpyrazol-3-yl)-methoxy-oxoazanium
PubChem CID145168844
Molecular FormulaC8H12N3O4+
Molecular Weight214.20 g/mol
Exact Mass214.08
IUPAC Name(4-ethoxycarbonyl-1-methylpyrazol-3-yl)-methoxy-oxoazanium
SMILESCCOC(=O)c1cn(C)nc1[N+](=O)OC
InChIInChI=1S/C8H12N3O4/c1-4-15-8(12)6-5-10(2)9-7(6)11(13)14-3/h5H,4H2,1-3H3/q+1
InChIKeyCFPDQZQQFHJHGH-UHFFFAOYSA-N
XLogP0.57
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.20
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-nitro-1-propylpyrazole-4-carboxylate
CID 163198512
ethene-1,1-diamine;ethyl 3-amino-1-methylpyrazole-4-carboxylate
CID 123601486
ethyl 3-acetamido-1-methylpyrazole-4-carboxylate
CID 11572025
ethyl 1-methyl-3-phenylpyrazole-4-carboxylate
CID 14003898
ethyl 3-cyclohexyl-1-methylpyrazole-4-carboxylate
CID 146167576
ethyl 3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 23088347
ethyl 5-iodo-2-[(3-iodo-1-methylpyrazole-4-carbonyl)oxymethyl]-1-methylpyrazol-2-ium-4-carboxylate
CID 140879642
ethyl 5-chloro-2-methylpyrazolo[4,3-b]pyridine-7-carboxylate
CID 169206457
methyl 1,3-dimethylpyrazole-4-carboxylate
CID 12654287
diethyl 1-(diethylamino)pyrrole-3,4-dicarboxylate
CID 101478665
ethyl 3-methyl-1-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]pyrazole-4-carboxylate
CID 164523037
ethyl 5-[(1,3-dimethylpyrazole-4-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19474982

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonyl-1-methylpyrazol-3-yl)-methoxy-oxoazanium?
The IUPAC name of (4-ethoxycarbonyl-1-methylpyrazol-3-yl)-methoxy-oxoazanium (CID 145168844) is (4-ethoxycarbonyl-1-methylpyrazol-3-yl)-methoxy-oxoazanium.
What is the SMILES notation for (4-ethoxycarbonyl-1-methylpyrazol-3-yl)-methoxy-oxoazanium?
The canonical SMILES for (4-ethoxycarbonyl-1-methylpyrazol-3-yl)-methoxy-oxoazanium is CCOC(=O)c1cn(C)nc1[N+](=O)OC.
What is the InChIKey of (4-ethoxycarbonyl-1-methylpyrazol-3-yl)-methoxy-oxoazanium?
The InChIKey is CFPDQZQQFHJHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N3O4/c1-4-15-8(12)6-5-10(2)9-7(6)11(13)14-3/h5H,4H2,1-3H3/q+1.
What are the key properties of (4-ethoxycarbonyl-1-methylpyrazol-3-yl)-methoxy-oxoazanium?
(4-ethoxycarbonyl-1-methylpyrazol-3-yl)-methoxy-oxoazanium has a molecular weight of 214.20 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonyl-1-methylpyrazol-3-yl)-methoxy-oxoazanium is sourced from PubChem (CID 145168844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).