methyl 5-(furan-3-yl)-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate

C13H16N2O4 — CID 166313594

IUPACmethyl 5-(furan-3-yl)-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccoc2)n(CC(C)(C)O)n1
InChIInChI=1S/C13H16N2O4/c1-13(2,17)8-15-11(9-4-5-19-7-9)6-10(14-15)12(16)18-3/h4-7,17H,8H2,1-3H3
InChIKeyKUKWVRHDYJBRNF-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.70
Rot. Bonds4

About methyl 5-(furan-3-yl)-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate

methyl 5-(furan-3-yl)-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate (PubChem CID 166313594) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 5-(furan-3-yl)-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(furan-3-yl)-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate
PubChem CID166313594
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namemethyl 5-(furan-3-yl)-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccoc2)n(CC(C)(C)O)n1
InChIInChI=1S/C13H16N2O4/c1-13(2,17)8-15-11(9-4-5-19-7-9)6-10(14-15)12(16)18-3/h4-7,17H,8H2,1-3H3
InChIKeyKUKWVRHDYJBRNF-UHFFFAOYSA-N
XLogP1.70
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(furan-3-yl)-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 5-(furan-3-yl)-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate (CID 166313594) is methyl 5-(furan-3-yl)-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-(furan-3-yl)-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-(furan-3-yl)-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate is COC(=O)c1cc(-c2ccoc2)n(CC(C)(C)O)n1.
What is the InChIKey of methyl 5-(furan-3-yl)-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate?
The InChIKey is KUKWVRHDYJBRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-13(2,17)8-15-11(9-4-5-19-7-9)6-10(14-15)12(16)18-3/h4-7,17H,8H2,1-3H3.
What are the key properties of methyl 5-(furan-3-yl)-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate?
methyl 5-(furan-3-yl)-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(furan-3-yl)-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate is sourced from PubChem (CID 166313594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).