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

C29H22F2N6O3S — CID 135487934

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

1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135487934) has the molecular formula C29H22F2N6O3S and a molecular weight of 572.60 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 135487934
• Molecular Formula: C29H22F2N6O3S
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.14
• IUPAC Name: 1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: COc1ccc(C2=CC(c3ccc(F)cc3)N(C(=O)CSc3nc4c(cnn4-c4ccc(F)cc4)c(=O)[nH]3)N2)cc1
• InChI: InChI=1S/C29H22F2N6O3S/c1-40-22-12-4-17(5-13-22)24-14-25(18-2-6-19(30)7-3-18)37(35-24)26(38)16-41-29-33-27-23(28(39)34-29)15-32-36(27)21-10-8-20(31)9-11-21/h2-15,25,35H,16H2,1H3,(H,33,34,39)
• InChIKey: YBQCYGRPQQCNNV-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 105.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.60
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135487934) is 1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is COc1ccc(C2=CC(c3ccc(F)cc3)N(C(=O)CSc3nc4c(cnn4-c4ccc(F)cc4)c(=O)[nH]3)N2)cc1.

What is the InChIKey of 1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is YBQCYGRPQQCNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N6O3S/c1-40-22-12-4-17(5-13-22)24-14-25(18-2-6-19(30)7-3-18)37(35-24)26(38)16-41-29-33-27-23(28(39)34-29)15-32-36(27)21-10-8-20(31)9-11-21/h2-15,25,35H,16H2,1H3,(H,33,34,39).

What are the key properties of 1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?

1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 572.60 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135487934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).