methyl 5-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methyl]furan-2-carboxylate

C13H16N2O4 — CID 106947157

IUPACmethyl 5-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)c2c(C)nn(C)c2C)o1
InChIInChI=1S/C13H16N2O4/c1-7-11(8(2)15(3)14-7)12(16)9-5-6-10(19-9)13(17)18-4/h5-6,12,16H,1-4H3
InChIKeyIVXFEPAVPHTPKC-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.50
Rot. Bonds3

About methyl 5-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methyl]furan-2-carboxylate

methyl 5-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methyl]furan-2-carboxylate (PubChem CID 106947157) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 5-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methyl]furan-2-carboxylate
PubChem CID106947157
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namemethyl 5-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)c2c(C)nn(C)c2C)o1
InChIInChI=1S/C13H16N2O4/c1-7-11(8(2)15(3)14-7)12(16)9-5-6-10(19-9)13(17)18-4/h5-6,12,16H,1-4H3
InChIKeyIVXFEPAVPHTPKC-UHFFFAOYSA-N
XLogP1.50
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[hydroxy-(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]furan-2-carboxylic acid
CID 106946225
methyl 5-(1,5-dimethylpyrazol-3-yl)furan-2-carboxylate
CID 90869704
methyl 5-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]furan-2-carboxylate
CID 78990553
methyl 5-[hydroxy(phenyl)methyl]furan-2-carboxylate
CID 86175043
methyl 5-[(5-bromofuran-2-yl)-hydroxymethyl]furan-2-carboxylate
CID 106945906
methyl 5-[(1R)-1-hydroxypropyl]furan-2-carboxylate
CID 82758761
methyl 5-[(3,4-dichlorophenyl)-hydroxymethyl]furan-2-carboxylate
CID 106945920
methyl 5-[1-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]furan-2-carboxylate
CID 79084167
methyl 5-[hydroxy-(1-propylpyrazol-4-yl)methyl]furan-2-carboxylate
CID 106946499
methyl 5-[(2-chloro-6-fluorophenyl)-hydroxymethyl]furan-2-carboxylate
CID 106945940
methyl 5-[(3-chloro-2-methylphenyl)-hydroxymethyl]furan-2-carboxylate
CID 107103555
methyl 5-(1-chloroethyl)furan-2-carboxylate
CID 43810601

Frequently Asked Questions

What is the IUPAC name of methyl 5-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methyl]furan-2-carboxylate (CID 106947157) is methyl 5-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methyl]furan-2-carboxylate is COC(=O)c1ccc(C(O)c2c(C)nn(C)c2C)o1.
What is the InChIKey of methyl 5-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methyl]furan-2-carboxylate?
The InChIKey is IVXFEPAVPHTPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-7-11(8(2)15(3)14-7)12(16)9-5-6-10(19-9)13(17)18-4/h5-6,12,16H,1-4H3.
What are the key properties of methyl 5-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methyl]furan-2-carboxylate?
methyl 5-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methyl]furan-2-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methyl]furan-2-carboxylate is sourced from PubChem (CID 106947157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).