(2S)-2-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)pyrazol-1-yl]propanoic acid

C11H16N2O6 — CID 171895966

IUPAC(2S)-2-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)pyrazol-1-yl]propanoic acid
SMILESCOC(=O)CC(O)C(O)c1cnn([C@@H](C)C(=O)O)c1
InChIInChI=1S/C11H16N2O6/c1-6(11(17)18)13-5-7(4-12-13)10(16)8(14)3-9(15)19-2/h4-6,8,10,14,16H,3H2,1-2H3,(H,17,18)/t6-,8?,10?/m0/s1
InChIKeyQRPHTMWNGQOMGL-OHBIBWSRSA-N
MW272.26 g/mol
LogP-0.51
Rot. Bonds6

About (2S)-2-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)pyrazol-1-yl]propanoic acid

(2S)-2-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)pyrazol-1-yl]propanoic acid (PubChem CID 171895966) has the molecular formula C11H16N2O6 and a molecular weight of 272.26 g/mol. Its IUPAC name is (2S)-2-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)pyrazol-1-yl]propanoic acid
PubChem CID171895966
Molecular FormulaC11H16N2O6
Molecular Weight272.26 g/mol
Exact Mass272.10
IUPAC Name(2S)-2-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)pyrazol-1-yl]propanoic acid
SMILESCOC(=O)CC(O)C(O)c1cnn([C@@H](C)C(=O)O)c1
InChIInChI=1S/C11H16N2O6/c1-6(11(17)18)13-5-7(4-12-13)10(16)8(14)3-9(15)19-2/h4-6,8,10,14,16H,3H2,1-2H3,(H,17,18)/t6-,8?,10?/m0/s1
InChIKeyQRPHTMWNGQOMGL-OHBIBWSRSA-N
XLogP-0.51
TPSA121.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[4-(3-bromo-1,2-dihydroxypropyl)pyrazol-1-yl]propanoic acid
CID 171860358
(2S)-2-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrazol-1-yl]propanoic acid
CID 171864431
(2S)-2-[4-(1,2-dihydroxy-4-sulfanylbutyl)pyrazol-1-yl]propanoic acid
CID 171874468
methyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate
CID 171895954
methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171895107
ethyl 3,4-dihydroxy-4-(1-methylpyrazol-4-yl)butanoate
CID 171896783
methyl 3,4-dihydroxy-4-[1-(2-nitrophenyl)pyrazol-4-yl]butanoate
CID 171896613
4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-dimethylbenzoic acid
CID 171896155
methyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate
CID 171896348
methyl 3,4-dihydroxy-4-[5-(hydroxymethyl)-3-pyridinyl]butanoate
CID 171895362
methyl 3,4-dihydroxy-4-(2-oxo-1H-pyrimidin-5-yl)butanoate
CID 171896646
methyl 4-(6-ethoxy-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895710

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)pyrazol-1-yl]propanoic acid (CID 171895966) is (2S)-2-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)pyrazol-1-yl]propanoic acid is COC(=O)CC(O)C(O)c1cnn([C@@H](C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)pyrazol-1-yl]propanoic acid?
The InChIKey is QRPHTMWNGQOMGL-OHBIBWSRSA-N. The full InChI is InChI=1S/C11H16N2O6/c1-6(11(17)18)13-5-7(4-12-13)10(16)8(14)3-9(15)19-2/h4-6,8,10,14,16H,3H2,1-2H3,(H,17,18)/t6-,8?,10?/m0/s1.
What are the key properties of (2S)-2-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)pyrazol-1-yl]propanoic acid?
(2S)-2-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)pyrazol-1-yl]propanoic acid has a molecular weight of 272.26 g/mol, XLogP of -0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 171895966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).