bis(2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one);2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;bis(1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone)

C95H104F5N25O9S5 — CID 160767844

IUPACbis(2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one);2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;bis(1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone)
SMILESCN(C)C1Cn2c(-c3ccnc(S(C)(=O)=O)n3)c(-c3ccc(F)cc3)c(=O)n2C1.CSc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CC(N(C)C)C3)n1.CSc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CC(N(C)C)C3)n1.CSc1nccc(C(=O)N2CC(N(C)C)CN2C(=O)Cc2ccc(F)cc2)n1.CSc1nccc(C(=O)N2CC(N(C)C)CN2C(=O)Cc2ccc(F)cc2)n1
InChIInChI=1S/C19H20FN5O3S.2C19H22FN5O2S.2C19H20FN5OS/c1-23(2)14-10-24-17(15-8-9-21-19(22-15)29(3,27)28)16(18(26)25(24)11-14)12-4-6-13(20)7-5-12;2*1-23(2)15-11-24(17(26)10-13-4-6-14(20)7-5-13)25(12-15)18(27)16-8-9-21-19(22-16)28-3;2*1-23(2)14-10-24-17(15-8-9-21-19(22-15)27-3)16(18(26)25(24)11-14)12-4-6-13(20)7-5-12/h4-9,14H,10-11H2,1-3H3;2*4-9,15H,10-12H2,1-3H3;2*4-9,14H,10-11H2,1-3H3
InChIKeyRYXLZSGVNWWYKS-UHFFFAOYSA-N
MW1995.37 g/mol
LogP9.84
Rot. Bonds22

About bis(2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one);2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;bis(1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone)

bis(2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one);2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;bis(1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone) (PubChem CID 160767844) has the molecular formula C95H104F5N25O9S5 and a molecular weight of 1995.37 g/mol. Its IUPAC name is bis(2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one);2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;bis(1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone).

Molecular Properties

Compound Namebis(2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one);2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;bis(1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone)
PubChem CID160767844
Molecular FormulaC95H104F5N25O9S5
Molecular Weight1995.37 g/mol
Exact Mass1993.70
IUPAC Namebis(2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one);2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;bis(1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone)
SMILESCN(C)C1Cn2c(-c3ccnc(S(C)(=O)=O)n3)c(-c3ccc(F)cc3)c(=O)n2C1.CSc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CC(N(C)C)C3)n1.CSc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CC(N(C)C)C3)n1.CSc1nccc(C(=O)N2CC(N(C)C)CN2C(=O)Cc2ccc(F)cc2)n1.CSc1nccc(C(=O)N2CC(N(C)C)CN2C(=O)Cc2ccc(F)cc2)n1
InChIInChI=1S/C19H20FN5O3S.2C19H22FN5O2S.2C19H20FN5OS/c1-23(2)14-10-24-17(15-8-9-21-19(22-15)29(3,27)28)16(18(26)25(24)11-14)12-4-6-13(20)7-5-12;2*1-23(2)15-11-24(17(26)10-13-4-6-14(20)7-5-13)25(12-15)18(27)16-8-9-21-19(22-16)28-3;2*1-23(2)14-10-24-17(15-8-9-21-19(22-15)27-3)16(18(26)25(24)11-14)12-4-6-13(20)7-5-12/h4-9,14H,10-11H2,1-3H3;2*4-9,15H,10-12H2,1-3H3;2*4-9,14H,10-11H2,1-3H3
InChIKeyRYXLZSGVNWWYKS-UHFFFAOYSA-N
XLogP9.84
TPSA341.27 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds22
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001995.37
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Analyze bis(2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one);2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;bis(1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one);2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;bis(1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone)?
The IUPAC name of bis(2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one);2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;bis(1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone) (CID 160767844) is bis(2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one);2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;bis(1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone).
What is the SMILES notation for bis(2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one);2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;bis(1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone)?
The canonical SMILES for bis(2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one);2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;bis(1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone) is CN(C)C1Cn2c(-c3ccnc(S(C)(=O)=O)n3)c(-c3ccc(F)cc3)c(=O)n2C1.CSc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CC(N(C)C)C3)n1.CSc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CC(N(C)C)C3)n1.CSc1nccc(C(=O)N2CC(N(C)C)CN2C(=O)Cc2ccc(F)cc2)n1.CSc1nccc(C(=O)N2CC(N(C)C)CN2C(=O)Cc2ccc(F)cc2)n1.
What is the InChIKey of bis(2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one);2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;bis(1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone)?
The InChIKey is RYXLZSGVNWWYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3S.2C19H22FN5O2S.2C19H20FN5OS/c1-23(2)14-10-24-17(15-8-9-21-19(22-15)29(3,27)28)16(18(26)25(24)11-14)12-4-6-13(20)7-5-12;2*1-23(2)15-11-24(17(26)10-13-4-6-14(20)7-5-13)25(12-15)18(27)16-8-9-21-19(22-16)28-3;2*1-23(2)14-10-24-17(15-8-9-21-19(22-15)27-3)16(18(26)25(24)11-14)12-4-6-13(20)7-5-12/h4-9,14H,10-11H2,1-3H3;2*4-9,15H,10-12H2,1-3H3;2*4-9,14H,10-11H2,1-3H3.
What are the key properties of bis(2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one);2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;bis(1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone)?
bis(2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one);2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;bis(1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone) has a molecular weight of 1995.37 g/mol, XLogP of 9.84, 22 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one);2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;bis(1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone) is sourced from PubChem (CID 160767844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).