ethyl 4-hydroxy-1-(oxan-2-yl)pyrazole-3-carboxylate

C11H16N2O4 — CID 121484904

IUPACethyl 4-hydroxy-1-(oxan-2-yl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2CCCCO2)cc1O
InChIInChI=1S/C11H16N2O4/c1-2-16-11(15)10-8(14)7-13(12-10)9-5-3-4-6-17-9/h7,9,14H,2-6H2,1H3
InChIKeyBFTFDJZCYMRXPB-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.46
Rot. Bonds3

About ethyl 4-hydroxy-1-(oxan-2-yl)pyrazole-3-carboxylate

ethyl 4-hydroxy-1-(oxan-2-yl)pyrazole-3-carboxylate (PubChem CID 121484904) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is ethyl 4-hydroxy-1-(oxan-2-yl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-1-(oxan-2-yl)pyrazole-3-carboxylate
PubChem CID121484904
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Nameethyl 4-hydroxy-1-(oxan-2-yl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2CCCCO2)cc1O
InChIInChI=1S/C11H16N2O4/c1-2-16-11(15)10-8(14)7-13(12-10)9-5-3-4-6-17-9/h7,9,14H,2-6H2,1H3
InChIKeyBFTFDJZCYMRXPB-UHFFFAOYSA-N
XLogP1.46
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-1-(oxan-2-yl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-1-(oxan-2-yl)pyrazole-3-carboxylate (CID 121484904) is ethyl 4-hydroxy-1-(oxan-2-yl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-1-(oxan-2-yl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-1-(oxan-2-yl)pyrazole-3-carboxylate is CCOC(=O)c1nn(C2CCCCO2)cc1O.
What is the InChIKey of ethyl 4-hydroxy-1-(oxan-2-yl)pyrazole-3-carboxylate?
The InChIKey is BFTFDJZCYMRXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-2-16-11(15)10-8(14)7-13(12-10)9-5-3-4-6-17-9/h7,9,14H,2-6H2,1H3.
What are the key properties of ethyl 4-hydroxy-1-(oxan-2-yl)pyrazole-3-carboxylate?
ethyl 4-hydroxy-1-(oxan-2-yl)pyrazole-3-carboxylate has a molecular weight of 240.26 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-1-(oxan-2-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 121484904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).