ethyl 1-(oxan-4-ylmethyl)pyrazole-3-carboxylate

C12H18N2O3 — CID 67227127

IUPACethyl 1-(oxan-4-ylmethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(CC2CCOCC2)n1
InChIInChI=1S/C12H18N2O3/c1-2-17-12(15)11-3-6-14(13-11)9-10-4-7-16-8-5-10/h3,6,10H,2,4-5,7-9H2,1H3
InChIKeyGMSMOAZBMHGFJL-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.49
Rot. Bonds4

About ethyl 1-(oxan-4-ylmethyl)pyrazole-3-carboxylate

ethyl 1-(oxan-4-ylmethyl)pyrazole-3-carboxylate (PubChem CID 67227127) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is ethyl 1-(oxan-4-ylmethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(oxan-4-ylmethyl)pyrazole-3-carboxylate
PubChem CID67227127
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nameethyl 1-(oxan-4-ylmethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(CC2CCOCC2)n1
InChIInChI=1S/C12H18N2O3/c1-2-17-12(15)11-3-6-14(13-11)9-10-4-7-16-8-5-10/h3,6,10H,2,4-5,7-9H2,1H3
InChIKeyGMSMOAZBMHGFJL-UHFFFAOYSA-N
XLogP1.49
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(oxan-4-ylmethyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(oxan-4-ylmethyl)pyrazole-3-carboxylate (CID 67227127) is ethyl 1-(oxan-4-ylmethyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(oxan-4-ylmethyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(oxan-4-ylmethyl)pyrazole-3-carboxylate is CCOC(=O)c1ccn(CC2CCOCC2)n1.
What is the InChIKey of ethyl 1-(oxan-4-ylmethyl)pyrazole-3-carboxylate?
The InChIKey is GMSMOAZBMHGFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-2-17-12(15)11-3-6-14(13-11)9-10-4-7-16-8-5-10/h3,6,10H,2,4-5,7-9H2,1H3.
What are the key properties of ethyl 1-(oxan-4-ylmethyl)pyrazole-3-carboxylate?
ethyl 1-(oxan-4-ylmethyl)pyrazole-3-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(oxan-4-ylmethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 67227127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).