ethyl 4-methyl-3-(oxan-2-yloxy)-1H-pyrazole-5-carboxylate

C12H18N2O4 — CID 102538257

IUPACethyl 4-methyl-3-(oxan-2-yloxy)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(OC2CCCCO2)c1C
InChIInChI=1S/C12H18N2O4/c1-3-16-12(15)10-8(2)11(14-13-10)18-9-6-4-5-7-17-9/h9H,3-7H2,1-2H3,(H,13,14)
InChIKeyLMAZSYSMNDFRJK-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.80
Rot. Bonds4

About ethyl 4-methyl-3-(oxan-2-yloxy)-1H-pyrazole-5-carboxylate

ethyl 4-methyl-3-(oxan-2-yloxy)-1H-pyrazole-5-carboxylate (PubChem CID 102538257) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is ethyl 4-methyl-3-(oxan-2-yloxy)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-3-(oxan-2-yloxy)-1H-pyrazole-5-carboxylate
PubChem CID102538257
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Nameethyl 4-methyl-3-(oxan-2-yloxy)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(OC2CCCCO2)c1C
InChIInChI=1S/C12H18N2O4/c1-3-16-12(15)10-8(2)11(14-13-10)18-9-6-4-5-7-17-9/h9H,3-7H2,1-2H3,(H,13,14)
InChIKeyLMAZSYSMNDFRJK-UHFFFAOYSA-N
XLogP1.80
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-(oxan-2-yloxy)-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-3-(oxan-2-yloxy)-1H-pyrazole-5-carboxylate (CID 102538257) is ethyl 4-methyl-3-(oxan-2-yloxy)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-3-(oxan-2-yloxy)-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-3-(oxan-2-yloxy)-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]nc(OC2CCCCO2)c1C.
What is the InChIKey of ethyl 4-methyl-3-(oxan-2-yloxy)-1H-pyrazole-5-carboxylate?
The InChIKey is LMAZSYSMNDFRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-16-12(15)10-8(2)11(14-13-10)18-9-6-4-5-7-17-9/h9H,3-7H2,1-2H3,(H,13,14).
What are the key properties of ethyl 4-methyl-3-(oxan-2-yloxy)-1H-pyrazole-5-carboxylate?
ethyl 4-methyl-3-(oxan-2-yloxy)-1H-pyrazole-5-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-(oxan-2-yloxy)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 102538257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).