ethyl 2-[3-(oxan-2-yloxy)propyl]pyrazole-3-carboxylate

C14H22N2O4 — CID 166889045

IUPACethyl 2-[3-(oxan-2-yloxy)propyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccnn1CCCOC1CCCCO1
InChIInChI=1S/C14H22N2O4/c1-2-18-14(17)12-7-8-15-16(12)9-5-11-20-13-6-3-4-10-19-13/h7-8,13H,2-6,9-11H2,1H3
InChIKeyCLWYLHHVQLYZIT-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.99
Rot. Bonds7

About ethyl 2-[3-(oxan-2-yloxy)propyl]pyrazole-3-carboxylate

ethyl 2-[3-(oxan-2-yloxy)propyl]pyrazole-3-carboxylate (PubChem CID 166889045) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl 2-[3-(oxan-2-yloxy)propyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(oxan-2-yloxy)propyl]pyrazole-3-carboxylate
PubChem CID166889045
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Nameethyl 2-[3-(oxan-2-yloxy)propyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccnn1CCCOC1CCCCO1
InChIInChI=1S/C14H22N2O4/c1-2-18-14(17)12-7-8-15-16(12)9-5-11-20-13-6-3-4-10-19-13/h7-8,13H,2-6,9-11H2,1H3
InChIKeyCLWYLHHVQLYZIT-UHFFFAOYSA-N
XLogP1.99
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylate
CID 59984579
ethyl 3-(4-cyanophenyl)-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate
CID 58610218
ethyl 2-[2-(dimethylamino)ethyl]pyrazole-3-carboxylate
CID 155487137
8-(oxan-2-yloxy)octyl benzoate
CID 11551737
1-bromopropane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 2-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate
CID 160981018
oxan-2-yl-(2-propylpyrazol-3-yl)methanone
CID 114972338
6-(oxan-2-yloxy)hexyl 4-hydroxybenzoate
CID 19959611
1-[2-(oxan-2-yloxy)ethyl]pyrazole-4-carboxylic acid
CID 22064747
1-(1,5-dimethylimidazol-4-yl)-4-(oxan-2-yloxy)butan-1-one
CID 59725815
ethyl 2-tert-butylpyrazole-3-carboxylate
CID 56956209
trimethyl-[4-(oxan-2-yloxy)butoxy]silane
CID 11218840
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(oxan-2-yloxy)propyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 2-[3-(oxan-2-yloxy)propyl]pyrazole-3-carboxylate (CID 166889045) is ethyl 2-[3-(oxan-2-yloxy)propyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(oxan-2-yloxy)propyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(oxan-2-yloxy)propyl]pyrazole-3-carboxylate is CCOC(=O)c1ccnn1CCCOC1CCCCO1.
What is the InChIKey of ethyl 2-[3-(oxan-2-yloxy)propyl]pyrazole-3-carboxylate?
The InChIKey is CLWYLHHVQLYZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-2-18-14(17)12-7-8-15-16(12)9-5-11-20-13-6-3-4-10-19-13/h7-8,13H,2-6,9-11H2,1H3.
What are the key properties of ethyl 2-[3-(oxan-2-yloxy)propyl]pyrazole-3-carboxylate?
ethyl 2-[3-(oxan-2-yloxy)propyl]pyrazole-3-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(oxan-2-yloxy)propyl]pyrazole-3-carboxylate is sourced from PubChem (CID 166889045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).