ethyl 1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylate

C16H26N2O4 — CID 59984579

IUPACethyl 1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(C)C)nn1CCOC1CCCCO1
InChIInChI=1S/C16H26N2O4/c1-4-20-16(19)14-11-13(12(2)3)17-18(14)8-10-22-15-7-5-6-9-21-15/h11-12,15H,4-10H2,1-3H3
InChIKeyXYHFZGGEJCICBY-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.73
Rot. Bonds7

About ethyl 1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylate

ethyl 1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylate (PubChem CID 59984579) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is ethyl 1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylate
PubChem CID59984579
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Nameethyl 1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(C)C)nn1CCOC1CCCCO1
InChIInChI=1S/C16H26N2O4/c1-4-20-16(19)14-11-13(12(2)3)17-18(14)8-10-22-15-7-5-6-9-21-15/h11-12,15H,4-10H2,1-3H3
InChIKeyXYHFZGGEJCICBY-UHFFFAOYSA-N
XLogP2.73
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 59984584
ethyl 3-(4-cyanophenyl)-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate
CID 58610218
ethyl 2-[3-(oxan-2-yloxy)propyl]pyrazole-3-carboxylate
CID 166889045
methyl 1-[2-(oxan-2-yloxy)ethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643841
ethyl 1-ethyl-3-propan-2-ylpyrazole-5-carboxylate
CID 112727118
1-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]propan-1-ol
CID 113482722
4-(diethoxymethyl)-1-[2-(oxan-2-yloxy)ethyl]triazole
CID 66215547
ethyl 5-(2-methylpropyl)-1-(oxan-2-ylmethyl)pyrazole-3-carboxylate
CID 167774944
1-(1,5-dimethylimidazol-4-yl)-4-(oxan-2-yloxy)butan-1-one
CID 59725815
5-tert-butyl-1-[2-(oxan-2-yloxy)ethyl]triazol-4-amine
CID 79547917
ethyl 3-[(2-methylpropan-2-yl)oxymethyl]-1-(oxan-2-yl)pyrazole-5-carboxylate
CID 155430804
1-[2-(oxan-2-yloxy)ethyl]pyrazole-4-carboxylic acid
CID 22064747

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylate?
The IUPAC name of ethyl 1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylate (CID 59984579) is ethyl 1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylate is CCOC(=O)c1cc(C(C)C)nn1CCOC1CCCCO1.
What is the InChIKey of ethyl 1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylate?
The InChIKey is XYHFZGGEJCICBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-4-20-16(19)14-11-13(12(2)3)17-18(14)8-10-22-15-7-5-6-9-21-15/h11-12,15H,4-10H2,1-3H3.
What are the key properties of ethyl 1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylate?
ethyl 1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylate has a molecular weight of 310.39 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 59984579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).