(2S)-2-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrazol-1-yl]propanoic acid

C10H14N2O6 — CID 171864431

IUPAC(2S)-2-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrazol-1-yl]propanoic acid
SMILESCOC(=O)C(O)C(O)c1cnn([C@@H](C)C(=O)O)c1
InChIInChI=1S/C10H14N2O6/c1-5(9(15)16)12-4-6(3-11-12)7(13)8(14)10(17)18-2/h3-5,7-8,13-14H,1-2H3,(H,15,16)/t5-,7?,8?/m0/s1
InChIKeyJCJPOIYYPJILQR-JADALISFSA-N
MW258.23 g/mol
LogP-0.90
Rot. Bonds5

About (2S)-2-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrazol-1-yl]propanoic acid

(2S)-2-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrazol-1-yl]propanoic acid (PubChem CID 171864431) has the molecular formula C10H14N2O6 and a molecular weight of 258.23 g/mol. Its IUPAC name is (2S)-2-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrazol-1-yl]propanoic acid
PubChem CID171864431
Molecular FormulaC10H14N2O6
Molecular Weight258.23 g/mol
Exact Mass258.09
IUPAC Name(2S)-2-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrazol-1-yl]propanoic acid
SMILESCOC(=O)C(O)C(O)c1cnn([C@@H](C)C(=O)O)c1
InChIInChI=1S/C10H14N2O6/c1-5(9(15)16)12-4-6(3-11-12)7(13)8(14)10(17)18-2/h3-5,7-8,13-14H,1-2H3,(H,15,16)/t5-,7?,8?/m0/s1
InChIKeyJCJPOIYYPJILQR-JADALISFSA-N
XLogP-0.90
TPSA121.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)pyrazol-1-yl]propanoic acid
CID 171895966
(2S)-2-[4-(3-bromo-1,2-dihydroxypropyl)pyrazol-1-yl]propanoic acid
CID 171860358
(2S)-2-[4-(1,2-dihydroxy-4-sulfanylbutyl)pyrazol-1-yl]propanoic acid
CID 171874468
(2S)-2-(4-chloropyrazol-1-yl)propanoic acid
CID 7026118
2-(4-carbamoylpyrazol-1-yl)propanoic acid
CID 19623315
methyl 5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrimidine-2-carboxylate
CID 171864430
2-[4-[(4-methoxyphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19622155
methyl 3-(2,6-difluoro-4-pyridinyl)-2,3-dihydroxypropanoate
CID 171865158
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
2-amino-1-(1-propan-2-ylpyrazol-4-yl)propan-1-ol
CID 112709525
(2S)-2-[4-(2,6-dimethoxy-4-methylphenyl)pyrazol-1-yl]propanoic acid
CID 125435430
methyl 2-(2-methylpropylamino)-2-(1-propan-2-ylpyrazol-4-yl)acetate
CID 114075698

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrazol-1-yl]propanoic acid (CID 171864431) is (2S)-2-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrazol-1-yl]propanoic acid is COC(=O)C(O)C(O)c1cnn([C@@H](C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrazol-1-yl]propanoic acid?
The InChIKey is JCJPOIYYPJILQR-JADALISFSA-N. The full InChI is InChI=1S/C10H14N2O6/c1-5(9(15)16)12-4-6(3-11-12)7(13)8(14)10(17)18-2/h3-5,7-8,13-14H,1-2H3,(H,15,16)/t5-,7?,8?/m0/s1.
What are the key properties of (2S)-2-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrazol-1-yl]propanoic acid?
(2S)-2-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrazol-1-yl]propanoic acid has a molecular weight of 258.23 g/mol, XLogP of -0.90, 5 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-3-methoxy-3-oxopropyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 171864431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).