3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-6-methylpyran-2-one

C21H18N2O3 — CID 136688478

IUPAC3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=NN(c3ccccc3)[C@H](c3ccccc3)C2)c(=O)o1
InChIInChI=1S/C21H18N2O3/c1-14-12-19(24)20(21(25)26-14)17-13-18(15-8-4-2-5-9-15)23(22-17)16-10-6-3-7-11-16/h2-12,18,24H,13H2,1H3/t18-/m0/s1
InChIKeyJOOYVUGOIQOVQP-SFHVURJKSA-N
MW346.39 g/mol
LogP4.01
Rot. Bonds3

About 3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-6-methylpyran-2-one

3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 136688478) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-6-methylpyran-2-one
PubChem CID136688478
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=NN(c3ccccc3)[C@H](c3ccccc3)C2)c(=O)o1
InChIInChI=1S/C21H18N2O3/c1-14-12-19(24)20(21(25)26-14)17-13-18(15-8-4-2-5-9-15)23(22-17)16-10-6-3-7-11-16/h2-12,18,24H,13H2,1H3/t18-/m0/s1
InChIKeyJOOYVUGOIQOVQP-SFHVURJKSA-N
XLogP4.01
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-6-methylpyran-2-one (CID 136688478) is 3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C2=NN(c3ccccc3)[C@H](c3ccccc3)C2)c(=O)o1.
What is the InChIKey of 3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is JOOYVUGOIQOVQP-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-14-12-19(24)20(21(25)26-14)17-13-18(15-8-4-2-5-9-15)23(22-17)16-10-6-3-7-11-16/h2-12,18,24H,13H2,1H3/t18-/m0/s1.
What are the key properties of 3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-6-methylpyran-2-one?
3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 346.39 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 136688478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).