ethyl 2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propanoate

C15H18N2O4 — CID 171867487

IUPACethyl 2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propanoate
SMILESCCOC(=O)C(O)C(O)c1cnn(-c2ccccc2C)c1
InChIInChI=1S/C15H18N2O4/c1-3-21-15(20)14(19)13(18)11-8-16-17(9-11)12-7-5-4-6-10(12)2/h4-9,13-14,18-19H,3H2,1-2H3
InChIKeyXGFLIFXOARKJBP-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.14
Rot. Bonds5

About ethyl 2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propanoate

ethyl 2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propanoate (PubChem CID 171867487) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is ethyl 2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propanoate
PubChem CID171867487
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Nameethyl 2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propanoate
SMILESCCOC(=O)C(O)C(O)c1cnn(-c2ccccc2C)c1
InChIInChI=1S/C15H18N2O4/c1-3-21-15(20)14(19)13(18)11-8-16-17(9-11)12-7-5-4-6-10(12)2/h4-9,13-14,18-19H,3H2,1-2H3
InChIKeyXGFLIFXOARKJBP-UHFFFAOYSA-N
XLogP1.14
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propyl]carbamate
CID 171857301
ethyl 2-fluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoate
CID 79367477
ethyl 2,3-dihydroxy-3-(3-propan-2-ylphenyl)propanoate
CID 171865944
ethyl 2,3-dihydroxy-3-(4-pyridin-2-ylphenyl)propanoate
CID 171866921
4-methyl-1-(2-methylphenyl)pyrazole
CID 12902538
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl 3-(2-chloropyrimidin-5-yl)-2,3-dihydroxypropanoate
CID 118141576
ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537
ethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate
CID 81499002
ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553
ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
CID 171865608
ethyl 3-(furan-3-yl)-2,3-dihydroxypropanoate
CID 171865500

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propanoate?
The IUPAC name of ethyl 2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propanoate (CID 171867487) is ethyl 2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propanoate.
What is the SMILES notation for ethyl 2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propanoate?
The canonical SMILES for ethyl 2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propanoate is CCOC(=O)C(O)C(O)c1cnn(-c2ccccc2C)c1.
What is the InChIKey of ethyl 2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propanoate?
The InChIKey is XGFLIFXOARKJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-3-21-15(20)14(19)13(18)11-8-16-17(9-11)12-7-5-4-6-10(12)2/h4-9,13-14,18-19H,3H2,1-2H3.
What are the key properties of ethyl 2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propanoate?
ethyl 2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propanoate has a molecular weight of 290.32 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propanoate is sourced from PubChem (CID 171867487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).