(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

C22H28N2O6 — CID 6671523

IUPAC(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCO[C@H]1OC(C(=O)O)=C[C@@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@@H]1CCCO
InChIInChI=1S/C22H28N2O6/c1-4-29-22-16(11-8-12-25)17(13-18(30-22)21(27)28)19-14(2)23(3)24(20(19)26)15-9-6-5-7-10-15/h5-7,9-10,13,16-17,22,25H,4,8,11-12H2,1-3H3,(H,27,28)/t16-,17+,22-/m0/s1
InChIKeyYYUYMTDFHAVZBH-JKSBSHDWSA-N
MW416.47 g/mol
LogP2.32
Rot. Bonds8

About (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 6671523) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID6671523
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCO[C@H]1OC(C(=O)O)=C[C@@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@@H]1CCCO
InChIInChI=1S/C22H28N2O6/c1-4-29-22-16(11-8-12-25)17(13-18(30-22)21(27)28)19-14(2)23(3)24(20(19)26)15-9-6-5-7-10-15/h5-7,9-10,13,16-17,22,25H,4,8,11-12H2,1-3H3,(H,27,28)/t16-,17+,22-/m0/s1
InChIKeyYYUYMTDFHAVZBH-JKSBSHDWSA-N
XLogP2.32
TPSA102.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 6671523) is (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is CCO[C@H]1OC(C(=O)O)=C[C@@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@@H]1CCCO.
What is the InChIKey of (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is YYUYMTDFHAVZBH-JKSBSHDWSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-4-29-22-16(11-8-12-25)17(13-18(30-22)21(27)28)19-14(2)23(3)24(20(19)26)15-9-6-5-7-10-15/h5-7,9-10,13,16-17,22,25H,4,8,11-12H2,1-3H3,(H,27,28)/t16-,17+,22-/m0/s1.
What are the key properties of (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 416.47 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 6671523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).