diethyl 2-[[2-hydroxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]propanedioate

C18H22N2O5 — CID 163551162

IUPACdiethyl 2-[[2-hydroxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc(-c2cnn(C)c2)ccc1O)C(=O)OCC
InChIInChI=1S/C18H22N2O5/c1-4-24-17(22)15(18(23)25-5-2)9-13-8-12(6-7-16(13)21)14-10-19-20(3)11-14/h6-8,10-11,15,21H,4-5,9H2,1-3H3
InChIKeyFJEUHSCDPXTCRD-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.08
Rot. Bonds7

About diethyl 2-[[2-hydroxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]propanedioate

diethyl 2-[[2-hydroxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]propanedioate (PubChem CID 163551162) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is diethyl 2-[[2-hydroxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-hydroxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]propanedioate
PubChem CID163551162
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Namediethyl 2-[[2-hydroxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc(-c2cnn(C)c2)ccc1O)C(=O)OCC
InChIInChI=1S/C18H22N2O5/c1-4-24-17(22)15(18(23)25-5-2)9-13-8-12(6-7-16(13)21)14-10-19-20(3)11-14/h6-8,10-11,15,21H,4-5,9H2,1-3H3
InChIKeyFJEUHSCDPXTCRD-UHFFFAOYSA-N
XLogP2.08
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]acetate
CID 139561792
2-ethyl-4-(1-methylpyrazol-4-yl)aniline
CID 81288941
ethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate
CID 93311142
ethyl 7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxylate
CID 130229964
ethyl 2-ethyl-6-(1-methylpyrazol-4-yl)pyridine-3-carboxylate
CID 116532896
ethyl 2-chloro-3-(1-methylpyrazol-4-yl)propanoate
CID 83197701
ethyl 2-(4-methylanilino)-2-(1-methylpyrazol-4-yl)acetate
CID 60991776
ethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate
CID 3088540
4-(1-methylpyrazol-4-yl)benzene-1,2-diamine
CID 118693272
diethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate
CID 71321162
CID 147424717
CID 147424717
ethyl 2-[6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]acetate
CID 68704641

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-hydroxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]propanedioate?
The IUPAC name of diethyl 2-[[2-hydroxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]propanedioate (CID 163551162) is diethyl 2-[[2-hydroxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[[2-hydroxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]propanedioate?
The canonical SMILES for diethyl 2-[[2-hydroxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]propanedioate is CCOC(=O)C(Cc1cc(-c2cnn(C)c2)ccc1O)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-hydroxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]propanedioate?
The InChIKey is FJEUHSCDPXTCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-4-24-17(22)15(18(23)25-5-2)9-13-8-12(6-7-16(13)21)14-10-19-20(3)11-14/h6-8,10-11,15,21H,4-5,9H2,1-3H3.
What are the key properties of diethyl 2-[[2-hydroxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]propanedioate?
diethyl 2-[[2-hydroxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]propanedioate has a molecular weight of 346.38 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-hydroxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]propanedioate is sourced from PubChem (CID 163551162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).