ethyl 3-[(2-methylpropan-2-yl)oxymethyl]-1-(oxan-2-yl)pyrazole-5-carboxylate

C16H26N2O4 — CID 155430804

IUPACethyl 3-[(2-methylpropan-2-yl)oxymethyl]-1-(oxan-2-yl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(COC(C)(C)C)nn1C1CCCCO1
InChIInChI=1S/C16H26N2O4/c1-5-20-15(19)13-10-12(11-22-16(2,3)4)17-18(13)14-8-6-7-9-21-14/h10,14H,5-9,11H2,1-4H3
InChIKeyNHFXBDVHNZWPPI-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.07
Rot. Bonds5

About ethyl 3-[(2-methylpropan-2-yl)oxymethyl]-1-(oxan-2-yl)pyrazole-5-carboxylate

ethyl 3-[(2-methylpropan-2-yl)oxymethyl]-1-(oxan-2-yl)pyrazole-5-carboxylate (PubChem CID 155430804) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is ethyl 3-[(2-methylpropan-2-yl)oxymethyl]-1-(oxan-2-yl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-methylpropan-2-yl)oxymethyl]-1-(oxan-2-yl)pyrazole-5-carboxylate
PubChem CID155430804
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Nameethyl 3-[(2-methylpropan-2-yl)oxymethyl]-1-(oxan-2-yl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(COC(C)(C)C)nn1C1CCCCO1
InChIInChI=1S/C16H26N2O4/c1-5-20-15(19)13-10-12(11-22-16(2,3)4)17-18(13)14-8-6-7-9-21-14/h10,14H,5-9,11H2,1-4H3
InChIKeyNHFXBDVHNZWPPI-UHFFFAOYSA-N
XLogP3.07
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-bromo-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate
CID 135343158
ethyl 4-[2-(oxan-2-yl)pyrazol-3-yl]benzoate
CID 135072205
ethyl 1-(oxan-2-yl)-5-phenylmethoxypyrazole-3-carboxylate
CID 156847124
ethyl 4-methyl-5-(methylsulfonyloxymethyl)-1-(oxan-2-yl)pyrazole-3-carboxylate
CID 177335512
ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate
CID 165127694
diethyl 1-cyclopentylpyrazole-3,5-dicarboxylate
CID 125461582
[3-ethoxycarbonyl-1-(oxolan-2-yl)pyrazol-5-yl]boronic acid
CID 175577969
ethyl 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-carboxylate
CID 156901509
ethyl 7-hydroxy-1-(oxan-2-yl)indazole-5-carboxylate
CID 66920492
ethyl 1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylate
CID 59984579
ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yl)indazole-3-carboxylate
CID 59370763
ethyl 6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 86678158

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxymethyl]-1-(oxan-2-yl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxymethyl]-1-(oxan-2-yl)pyrazole-5-carboxylate (CID 155430804) is ethyl 3-[(2-methylpropan-2-yl)oxymethyl]-1-(oxan-2-yl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(2-methylpropan-2-yl)oxymethyl]-1-(oxan-2-yl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(2-methylpropan-2-yl)oxymethyl]-1-(oxan-2-yl)pyrazole-5-carboxylate is CCOC(=O)c1cc(COC(C)(C)C)nn1C1CCCCO1.
What is the InChIKey of ethyl 3-[(2-methylpropan-2-yl)oxymethyl]-1-(oxan-2-yl)pyrazole-5-carboxylate?
The InChIKey is NHFXBDVHNZWPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-5-20-15(19)13-10-12(11-22-16(2,3)4)17-18(13)14-8-6-7-9-21-14/h10,14H,5-9,11H2,1-4H3.
What are the key properties of ethyl 3-[(2-methylpropan-2-yl)oxymethyl]-1-(oxan-2-yl)pyrazole-5-carboxylate?
ethyl 3-[(2-methylpropan-2-yl)oxymethyl]-1-(oxan-2-yl)pyrazole-5-carboxylate has a molecular weight of 310.39 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methylpropan-2-yl)oxymethyl]-1-(oxan-2-yl)pyrazole-5-carboxylate is sourced from PubChem (CID 155430804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).