methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate

C12H18N2O4 — CID 135382541

IUPACmethyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(CCOC2CCCCO2)n1
InChIInChI=1S/C12H18N2O4/c1-16-12(15)10-5-6-14(13-10)7-9-18-11-4-2-3-8-17-11/h5-6,11H,2-4,7-9H2,1H3
InChIKeyNCVDBYGQYACOOO-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.21
Rot. Bonds5

About methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate

methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate (PubChem CID 135382541) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate
PubChem CID135382541
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Namemethyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(CCOC2CCCCO2)n1
InChIInChI=1S/C12H18N2O4/c1-16-12(15)10-5-6-14(13-10)7-9-18-11-4-2-3-8-17-11/h5-6,11H,2-4,7-9H2,1H3
InChIKeyNCVDBYGQYACOOO-UHFFFAOYSA-N
XLogP1.21
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate (CID 135382541) is methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate is COC(=O)c1ccn(CCOC2CCCCO2)n1.
What is the InChIKey of methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate?
The InChIKey is NCVDBYGQYACOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-16-12(15)10-5-6-14(13-10)7-9-18-11-4-2-3-8-17-11/h5-6,11H,2-4,7-9H2,1H3.
What are the key properties of methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate?
methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate is sourced from PubChem (CID 135382541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).