(4S)-4-(10,10-dioxo-9H-thioxanthen-9-yl)-5-methyl-2-phenyl-4H-pyrazol-3-one

C23H18N2O3S — CID 98544407

IUPAC(4S)-4-(10,10-dioxo-9H-thioxanthen-9-yl)-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@H]1C1c2ccccc2S(=O)(=O)c2ccccc21
InChIInChI=1S/C23H18N2O3S/c1-15-21(23(26)25(24-15)16-9-3-2-4-10-16)22-17-11-5-7-13-19(17)29(27,28)20-14-8-6-12-18(20)22/h2-14,21-22H,1H3/t21-/m1/s1
InChIKeyOEANXOWHKJOSEH-OAQYLSRUSA-N
MW402.48 g/mol
LogP4.00
Rot. Bonds2

About (4S)-4-(10,10-dioxo-9H-thioxanthen-9-yl)-5-methyl-2-phenyl-4H-pyrazol-3-one

(4S)-4-(10,10-dioxo-9H-thioxanthen-9-yl)-5-methyl-2-phenyl-4H-pyrazol-3-one (PubChem CID 98544407) has the molecular formula C23H18N2O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is (4S)-4-(10,10-dioxo-9H-thioxanthen-9-yl)-5-methyl-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4S)-4-(10,10-dioxo-9H-thioxanthen-9-yl)-5-methyl-2-phenyl-4H-pyrazol-3-one
PubChem CID98544407
Molecular FormulaC23H18N2O3S
Molecular Weight402.48 g/mol
Exact Mass402.10
IUPAC Name(4S)-4-(10,10-dioxo-9H-thioxanthen-9-yl)-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@H]1C1c2ccccc2S(=O)(=O)c2ccccc21
InChIInChI=1S/C23H18N2O3S/c1-15-21(23(26)25(24-15)16-9-3-2-4-10-16)22-17-11-5-7-13-19(17)29(27,28)20-14-8-6-12-18(20)22/h2-14,21-22H,1H3/t21-/m1/s1
InChIKeyOEANXOWHKJOSEH-OAQYLSRUSA-N
XLogP4.00
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S)-4-(10,10-dioxo-9H-thioxanthen-9-yl)-5-methyl-2-phenyl-4H-pyrazol-3-one with MolForge

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Related Compounds

(4R)-5-methyl-2-phenyl-4-(9H-xanthen-9-yl)-4H-pyrazol-3-one
CID 1186920
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CID 43835372
3-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)pyrrolidine-2,5-dione
CID 10683508
(4S)-5-methyl-2-phenyl-4-pyridin-1-ium-1-yl-4H-pyrazol-3-one
CID 27234990
4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate
CID 19354458
5-methyl-2-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one
CID 164681322
4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 15787923
1-(4-methoxyphenyl)-3-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)pyrrolidine-2,5-dione
CID 5240208
4-ethanimidoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 11020275
5-methyl-4-[(2-methylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one
CID 164616424
5-methyl-4-octanoyl-2-phenyl-4H-pyrazol-3-one
CID 4166075
4-hexadecanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 5013473

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(10,10-dioxo-9H-thioxanthen-9-yl)-5-methyl-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of (4S)-4-(10,10-dioxo-9H-thioxanthen-9-yl)-5-methyl-2-phenyl-4H-pyrazol-3-one (CID 98544407) is (4S)-4-(10,10-dioxo-9H-thioxanthen-9-yl)-5-methyl-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for (4S)-4-(10,10-dioxo-9H-thioxanthen-9-yl)-5-methyl-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for (4S)-4-(10,10-dioxo-9H-thioxanthen-9-yl)-5-methyl-2-phenyl-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)[C@H]1C1c2ccccc2S(=O)(=O)c2ccccc21.
What is the InChIKey of (4S)-4-(10,10-dioxo-9H-thioxanthen-9-yl)-5-methyl-2-phenyl-4H-pyrazol-3-one?
The InChIKey is OEANXOWHKJOSEH-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H18N2O3S/c1-15-21(23(26)25(24-15)16-9-3-2-4-10-16)22-17-11-5-7-13-19(17)29(27,28)20-14-8-6-12-18(20)22/h2-14,21-22H,1H3/t21-/m1/s1.
What are the key properties of (4S)-4-(10,10-dioxo-9H-thioxanthen-9-yl)-5-methyl-2-phenyl-4H-pyrazol-3-one?
(4S)-4-(10,10-dioxo-9H-thioxanthen-9-yl)-5-methyl-2-phenyl-4H-pyrazol-3-one has a molecular weight of 402.48 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(10,10-dioxo-9H-thioxanthen-9-yl)-5-methyl-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 98544407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).