ethyl 5-(2-methylpropyl)-1-(oxan-2-ylmethyl)pyrazole-3-carboxylate

C16H26N2O3 — CID 167774944

IUPACethyl 5-(2-methylpropyl)-1-(oxan-2-ylmethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(CC(C)C)n(CC2CCCCO2)n1
InChIInChI=1S/C16H26N2O3/c1-4-20-16(19)15-10-13(9-12(2)3)18(17-15)11-14-7-5-6-8-21-14/h10,12,14H,4-9,11H2,1-3H3
InChIKeyLHVIBGTVINSCEB-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.83
Rot. Bonds6

About ethyl 5-(2-methylpropyl)-1-(oxan-2-ylmethyl)pyrazole-3-carboxylate

ethyl 5-(2-methylpropyl)-1-(oxan-2-ylmethyl)pyrazole-3-carboxylate (PubChem CID 167774944) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is ethyl 5-(2-methylpropyl)-1-(oxan-2-ylmethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-methylpropyl)-1-(oxan-2-ylmethyl)pyrazole-3-carboxylate
PubChem CID167774944
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Nameethyl 5-(2-methylpropyl)-1-(oxan-2-ylmethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(CC(C)C)n(CC2CCCCO2)n1
InChIInChI=1S/C16H26N2O3/c1-4-20-16(19)15-10-13(9-12(2)3)18(17-15)11-14-7-5-6-8-21-14/h10,12,14H,4-9,11H2,1-3H3
InChIKeyLHVIBGTVINSCEB-UHFFFAOYSA-N
XLogP2.83
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrazole-3-carboxylate
CID 166249437
ethyl 5-(2-methylpropyl)-1-(2-pyridin-2-ylethyl)pyrazole-3-carboxylate
CID 167877073
ethyl 1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylate
CID 59984579
diethyl 1-cyclopentylpyrazole-3,5-dicarboxylate
CID 125461582
[3-ethoxycarbonyl-1-(oxolan-2-yl)pyrazol-5-yl]boronic acid
CID 175577969
1-[1-(oxan-2-ylmethyl)tetrazol-5-yl]ethanamine
CID 103085687
ethyl 1-(oxan-2-yl)-5-phenylmethoxypyrazole-3-carboxylate
CID 156847124
methyl 1-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxylate
CID 129414230
1-[3,5-dimethyl-1-(oxan-2-ylmethyl)pyrazol-4-yl]ethanamine
CID 55139422
5-methyl-3-(oxan-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine
CID 70695147
butane;ethane;ethyl 1-cyclohexyl-5-ethylpyrazole-3-carboxylate
CID 143116712
5-(2-methylpropyl)-1-propylpyrazole-3-carboxamide
CID 66958846

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-methylpropyl)-1-(oxan-2-ylmethyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(2-methylpropyl)-1-(oxan-2-ylmethyl)pyrazole-3-carboxylate (CID 167774944) is ethyl 5-(2-methylpropyl)-1-(oxan-2-ylmethyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-methylpropyl)-1-(oxan-2-ylmethyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-methylpropyl)-1-(oxan-2-ylmethyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(CC(C)C)n(CC2CCCCO2)n1.
What is the InChIKey of ethyl 5-(2-methylpropyl)-1-(oxan-2-ylmethyl)pyrazole-3-carboxylate?
The InChIKey is LHVIBGTVINSCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-4-20-16(19)15-10-13(9-12(2)3)18(17-15)11-14-7-5-6-8-21-14/h10,12,14H,4-9,11H2,1-3H3.
What are the key properties of ethyl 5-(2-methylpropyl)-1-(oxan-2-ylmethyl)pyrazole-3-carboxylate?
ethyl 5-(2-methylpropyl)-1-(oxan-2-ylmethyl)pyrazole-3-carboxylate has a molecular weight of 294.40 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-methylpropyl)-1-(oxan-2-ylmethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 167774944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).