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

C14H24N2O4 — CID 142991718

IUPACethane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate
SMILESCC.COC(=O)c1ccn(CCOC2CCCCO2)n1
InChIInChI=1S/C12H18N2O4.C2H6/c1-16-12(15)10-5-6-14(13-10)7-9-18-11-4-2-3-8-17-11;1-2/h5-6,11H,2-4,7-9H2,1H3;1-2H3
InChIKeyWJYMDNUDLDWLNB-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.24
Rot. Bonds5

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

ethane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate (PubChem CID 142991718) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is ethane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate
PubChem CID142991718
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Nameethane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate
SMILESCC.COC(=O)c1ccn(CCOC2CCCCO2)n1
InChIInChI=1S/C12H18N2O4.C2H6/c1-16-12(15)10-5-6-14(13-10)7-9-18-11-4-2-3-8-17-11;1-2/h5-6,11H,2-4,7-9H2,1H3;1-2H3
InChIKeyWJYMDNUDLDWLNB-UHFFFAOYSA-N
XLogP2.24
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate?
The IUPAC name of ethane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate (CID 142991718) is ethane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate?
The canonical SMILES for ethane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate is CC.COC(=O)c1ccn(CCOC2CCCCO2)n1.
What is the InChIKey of ethane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate?
The InChIKey is WJYMDNUDLDWLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4.C2H6/c1-16-12(15)10-5-6-14(13-10)7-9-18-11-4-2-3-8-17-11;1-2/h5-6,11H,2-4,7-9H2,1H3;1-2H3.
What are the key properties of ethane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate?
ethane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate is sourced from PubChem (CID 142991718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).