ethyl 1-(oxan-2-yl)-5-phenylmethoxypyrazole-3-carboxylate

C18H22N2O4 — CID 156847124

IUPACethyl 1-(oxan-2-yl)-5-phenylmethoxypyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(OCc2ccccc2)n(C2CCCCO2)n1
InChIInChI=1S/C18H22N2O4/c1-2-22-18(21)15-12-17(24-13-14-8-4-3-5-9-14)20(19-15)16-10-6-7-11-23-16/h3-5,8-9,12,16H,2,6-7,10-11,13H2,1H3
InChIKeyNFGYUHNLZMGMMM-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.34
Rot. Bonds6

About ethyl 1-(oxan-2-yl)-5-phenylmethoxypyrazole-3-carboxylate

ethyl 1-(oxan-2-yl)-5-phenylmethoxypyrazole-3-carboxylate (PubChem CID 156847124) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl 1-(oxan-2-yl)-5-phenylmethoxypyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(oxan-2-yl)-5-phenylmethoxypyrazole-3-carboxylate
PubChem CID156847124
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Nameethyl 1-(oxan-2-yl)-5-phenylmethoxypyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(OCc2ccccc2)n(C2CCCCO2)n1
InChIInChI=1S/C18H22N2O4/c1-2-22-18(21)15-12-17(24-13-14-8-4-3-5-9-14)20(19-15)16-10-6-7-11-23-16/h3-5,8-9,12,16H,2,6-7,10-11,13H2,1H3
InChIKeyNFGYUHNLZMGMMM-UHFFFAOYSA-N
XLogP3.34
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-(oxan-2-yloxymethyl)-4-phenylmethoxypyridine-2-carboxylate
CID 66599851
[3-ethoxycarbonyl-1-(oxolan-2-yl)pyrazol-5-yl]boronic acid
CID 175577969
diethyl 1-cyclopentylpyrazole-3,5-dicarboxylate
CID 125461582
ethyl 5-(2-phenylmethoxyethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate
CID 150217148
ethyl 2-[3-(oxan-2-yl)imidazol-4-yl]benzoate
CID 24880009
ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate
CID 165127694
ethyl 3-[(2-methylpropan-2-yl)oxymethyl]-1-(oxan-2-yl)pyrazole-5-carboxylate
CID 155430804
ethyl 1-benzyl-5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazole-3-carboxylate
CID 21106863
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
dibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate
CID 146247812
ethane;ethyl 5-bromo-1-cyclopentylpyrazole-3-carboxylate
CID 145329445

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(oxan-2-yl)-5-phenylmethoxypyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(oxan-2-yl)-5-phenylmethoxypyrazole-3-carboxylate (CID 156847124) is ethyl 1-(oxan-2-yl)-5-phenylmethoxypyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(oxan-2-yl)-5-phenylmethoxypyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(oxan-2-yl)-5-phenylmethoxypyrazole-3-carboxylate is CCOC(=O)c1cc(OCc2ccccc2)n(C2CCCCO2)n1.
What is the InChIKey of ethyl 1-(oxan-2-yl)-5-phenylmethoxypyrazole-3-carboxylate?
The InChIKey is NFGYUHNLZMGMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-2-22-18(21)15-12-17(24-13-14-8-4-3-5-9-14)20(19-15)16-10-6-7-11-23-16/h3-5,8-9,12,16H,2,6-7,10-11,13H2,1H3.
What are the key properties of ethyl 1-(oxan-2-yl)-5-phenylmethoxypyrazole-3-carboxylate?
ethyl 1-(oxan-2-yl)-5-phenylmethoxypyrazole-3-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(oxan-2-yl)-5-phenylmethoxypyrazole-3-carboxylate is sourced from PubChem (CID 156847124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).