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

C25H27N3O3 — CID 136792309

IUPAC3-[(3S)-3-[4-(diethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCCN(CC)c1ccc([C@@H]2CC(c3c(O)cc(C)oc3=O)=NN2c2ccccc2)cc1
InChIInChI=1S/C25H27N3O3/c1-4-27(5-2)19-13-11-18(12-14-19)22-16-21(24-23(29)15-17(3)31-25(24)30)26-28(22)20-9-7-6-8-10-20/h6-15,22,29H,4-5,16H2,1-3H3/t22-/m0/s1
InChIKeyITWHEVDCSCXJBU-QFIPXVFZSA-N
MW417.51 g/mol
LogP4.86
Rot. Bonds6

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

3-[(3S)-3-[4-(diethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 136792309) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-[(3S)-3-[4-(diethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(3S)-3-[4-(diethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-6-methylpyran-2-one
PubChem CID136792309
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name3-[(3S)-3-[4-(diethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCCN(CC)c1ccc([C@@H]2CC(c3c(O)cc(C)oc3=O)=NN2c2ccccc2)cc1
InChIInChI=1S/C25H27N3O3/c1-4-27(5-2)19-13-11-18(12-14-19)22-16-21(24-23(29)15-17(3)31-25(24)30)26-28(22)20-9-7-6-8-10-20/h6-15,22,29H,4-5,16H2,1-3H3/t22-/m0/s1
InChIKeyITWHEVDCSCXJBU-QFIPXVFZSA-N
XLogP4.86
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[4-(diethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(3S)-3-[4-(diethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-6-methylpyran-2-one (CID 136792309) is 3-[(3S)-3-[4-(diethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(3S)-3-[4-(diethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(3S)-3-[4-(diethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-6-methylpyran-2-one is CCN(CC)c1ccc([C@@H]2CC(c3c(O)cc(C)oc3=O)=NN2c2ccccc2)cc1.
What is the InChIKey of 3-[(3S)-3-[4-(diethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is ITWHEVDCSCXJBU-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-4-27(5-2)19-13-11-18(12-14-19)22-16-21(24-23(29)15-17(3)31-25(24)30)26-28(22)20-9-7-6-8-10-20/h6-15,22,29H,4-5,16H2,1-3H3/t22-/m0/s1.
What are the key properties of 3-[(3S)-3-[4-(diethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-6-methylpyran-2-one?
3-[(3S)-3-[4-(diethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 417.51 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[4-(diethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 136792309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).