6-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C26H19FN6O2S2 — CID 136843447

IUPAC6-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C26H19FN6O2S2/c27-17-10-8-16(9-11-17)21-13-20(22-7-4-12-36-22)31-33(21)23(34)15-37-26-29-24-19(25(35)30-26)14-28-32(24)18-5-2-1-3-6-18/h1-12,14,21H,13,15H2,(H,29,30,35)/t21-/m1/s1
InChIKeyCMAKWWNATDQENM-OAQYLSRUSA-N
MW530.61 g/mol
LogP4.78
Rot. Bonds6

About 6-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136843447) has the molecular formula C26H19FN6O2S2 and a molecular weight of 530.61 g/mol. Its IUPAC name is 6-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136843447
Molecular FormulaC26H19FN6O2S2
Molecular Weight530.61 g/mol
Exact Mass530.10
IUPAC Name6-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C26H19FN6O2S2/c27-17-10-8-16(9-11-17)21-13-20(22-7-4-12-36-22)31-33(21)23(34)15-37-26-29-24-19(25(35)30-26)14-28-32(24)18-5-2-1-3-6-18/h1-12,14,21H,13,15H2,(H,29,30,35)/t21-/m1/s1
InChIKeyCMAKWWNATDQENM-OAQYLSRUSA-N
XLogP4.78
TPSA96.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one with MolForge

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Related Compounds

4-[6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
CID 135516350
6-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136910593
6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136934134
1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylphenyl)sulfanylethanone
CID 7157555
1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone
CID 4582695
1-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone
CID 41060629
4-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 839196
4-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 839198
4-[6-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
CID 135516353
1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 972271
1-phenyl-6-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135758852
2-[2-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135890308

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136843447) is 6-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 6-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is CMAKWWNATDQENM-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H19FN6O2S2/c27-17-10-8-16(9-11-17)21-13-20(22-7-4-12-36-22)31-33(21)23(34)15-37-26-29-24-19(25(35)30-26)14-28-32(24)18-5-2-1-3-6-18/h1-12,14,21H,13,15H2,(H,29,30,35)/t21-/m1/s1.
What are the key properties of 6-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 530.61 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136843447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).