4-[3-(3,4-difluorophenyl)-2-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide

C22H20F2N4O3S — CID 171140784

IUPAC4-[3-(3,4-difluorophenyl)-2-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
SMILESCCc1[nH]n2c(=O)cc(-c3ccc(S(=O)(=O)N(C)C)cc3)nc2c1-c1ccc(F)c(F)c1
InChIInChI=1S/C22H20F2N4O3S/c1-4-18-21(14-7-10-16(23)17(24)11-14)22-25-19(12-20(29)28(22)26-18)13-5-8-15(9-6-13)32(30,31)27(2)3/h5-12,26H,4H2,1-3H3
InChIKeyXBGZQVUBNIWZJJ-UHFFFAOYSA-N
MW458.49 g/mol
LogP3.45
Rot. Bonds5

About 4-[3-(3,4-difluorophenyl)-2-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide

4-[3-(3,4-difluorophenyl)-2-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 171140784) has the molecular formula C22H20F2N4O3S and a molecular weight of 458.49 g/mol. Its IUPAC name is 4-[3-(3,4-difluorophenyl)-2-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(3,4-difluorophenyl)-2-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID171140784
Molecular FormulaC22H20F2N4O3S
Molecular Weight458.49 g/mol
Exact Mass458.12
IUPAC Name4-[3-(3,4-difluorophenyl)-2-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
SMILESCCc1[nH]n2c(=O)cc(-c3ccc(S(=O)(=O)N(C)C)cc3)nc2c1-c1ccc(F)c(F)c1
InChIInChI=1S/C22H20F2N4O3S/c1-4-18-21(14-7-10-16(23)17(24)11-14)22-25-19(12-20(29)28(22)26-18)13-5-8-15(9-6-13)32(30,31)27(2)3/h5-12,26H,4H2,1-3H3
InChIKeyXBGZQVUBNIWZJJ-UHFFFAOYSA-N
XLogP3.45
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-3-(4-fluorophenyl)-5-{[(4-methylphenyl)sulfanyl]methyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 16421503
3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 10620815
6-[(3,5-difluorophenyl)sulfonyl]-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183899
7-[(3,5-difluorophenyl)sulfonyl]-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184075
7-[(4-propylphenyl)sulfonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052562
3-(4-fluorophenyl)-2-methyl-5-{[(4-methylphenyl)sulfanyl]methyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 16488179
4-{[9-oxo-2-phenyl-5,7,8,9-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-6(1H)-yl]sulfonyl}benzonitrile
CID 53183904
ethyl 3-(2,4-difluorophenyl)-5-[4-(dipropylsulfamoyl)phenyl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 46216248
N-{5-[2-(2,3-Difluoro-phenyl)-ethyl]-7-hydroxy-pyrazolo[1,5-a]pyrimidine-2-carbonyl}-benzenesulfonamide
CID 66856527
N-{5-[2-(2,3-Difluoro-phenyl)-ethyl]-7-hydroxy-pyrazolo[1,5-a]pyrimidin-2-yl}benzenesulfonamide
CID 66857608
4-[8-(2,4-difluorophenyl)-7-methyl-4-oxopyrimido[1,2-b]pyridazin-2-yl]-N,N-dipropylbenzenesulfonamide
CID 68088133
4-[3-(2,4-difluorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dipropylbenzenesulfonamide
CID 68088168

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-difluorophenyl)-2-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[3-(3,4-difluorophenyl)-2-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide (CID 171140784) is 4-[3-(3,4-difluorophenyl)-2-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[3-(3,4-difluorophenyl)-2-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[3-(3,4-difluorophenyl)-2-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide is CCc1[nH]n2c(=O)cc(-c3ccc(S(=O)(=O)N(C)C)cc3)nc2c1-c1ccc(F)c(F)c1.
What is the InChIKey of 4-[3-(3,4-difluorophenyl)-2-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is XBGZQVUBNIWZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O3S/c1-4-18-21(14-7-10-16(23)17(24)11-14)22-25-19(12-20(29)28(22)26-18)13-5-8-15(9-6-13)32(30,31)27(2)3/h5-12,26H,4H2,1-3H3.
What are the key properties of 4-[3-(3,4-difluorophenyl)-2-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?
4-[3-(3,4-difluorophenyl)-2-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 458.49 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-difluorophenyl)-2-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 171140784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).