N-[3-[5-butylsulfonyl-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H22F2N6O4S — CID 159259718

IUPACN-[3-[5-butylsulfonyl-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCCS(=O)(=O)c1ccc(OC(F)F)c(-c2nn(C)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C22H22F2N6O4S/c1-3-4-10-35(32,33)14-6-7-18(34-22(23)24)15(11-14)19-17(13-29(2)28-19)27-21(31)16-12-26-30-9-5-8-25-20(16)30/h5-9,11-13,22H,3-4,10H2,1-2H3,(H,27,31)
InChIKeyURNRACPZHIHQRA-UHFFFAOYSA-N
MW504.52 g/mol
LogP3.56
Rot. Bonds9

About N-[3-[5-butylsulfonyl-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-butylsulfonyl-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 159259718) has the molecular formula C22H22F2N6O4S and a molecular weight of 504.52 g/mol. Its IUPAC name is N-[3-[5-butylsulfonyl-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-butylsulfonyl-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID159259718
Molecular FormulaC22H22F2N6O4S
Molecular Weight504.52 g/mol
Exact Mass504.14
IUPAC NameN-[3-[5-butylsulfonyl-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCCS(=O)(=O)c1ccc(OC(F)F)c(-c2nn(C)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C22H22F2N6O4S/c1-3-4-10-35(32,33)14-6-7-18(34-22(23)24)15(11-14)19-17(13-29(2)28-19)27-21(31)16-12-26-30-9-5-8-25-20(16)30/h5-9,11-13,22H,3-4,10H2,1-2H3,(H,27,31)
InChIKeyURNRACPZHIHQRA-UHFFFAOYSA-N
XLogP3.56
TPSA120.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[2-(difluoromethoxy)-5-[methyl(propyl)sulfamoyl]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158889092
N-[3-[2-(difluoromethoxy)-5-(2-hydroxypropylsulfamoyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155415348
N-[3-[5-(azetidin-3-ylsulfonyl)-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155410483
N-[3-[2-(difluoromethoxy)-5-(3-methylbutan-2-ylsulfonyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-[2-(difluoromethoxy)-5-[methyl(propyl)sulfamoyl]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 167603285
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129178158
N-[3-[2-(difluoromethoxy)-5-[(1-methyl-2-oxo-4-pyridinyl)sulfamoyl]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155415339
N-[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129164811
N-[3-[2-(difluoromethoxy)-5-(2-hydroxyethylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155410458
N-[3-[5-butylsulfonyl-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-[2-(difluoromethoxy)-5-[1-[(2R)-2-(dimethylamino)propyl]pyrazol-4-yl]sulfonylphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-[2-(difluoromethoxy)-5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]sulfonylphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-[2-(difluoromethoxy)-5-[(2-methyl-1H-isoquinolin-7-yl)sulfonyl]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 167683726
propan-2-yl 3-[2-(difluoromethoxy)-5-methylsulfonylphenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate
CID 155410499
N-[3-[5-(azetidin-3-ylsulfanyl)-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155429365
N-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129178193

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-butylsulfonyl-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-butylsulfonyl-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 159259718) is N-[3-[5-butylsulfonyl-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[5-butylsulfonyl-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-butylsulfonyl-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCCCS(=O)(=O)c1ccc(OC(F)F)c(-c2nn(C)cc2NC(=O)c2cnn3cccnc23)c1.
What is the InChIKey of N-[3-[5-butylsulfonyl-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is URNRACPZHIHQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O4S/c1-3-4-10-35(32,33)14-6-7-18(34-22(23)24)15(11-14)19-17(13-29(2)28-19)27-21(31)16-12-26-30-9-5-8-25-20(16)30/h5-9,11-13,22H,3-4,10H2,1-2H3,(H,27,31).
What are the key properties of N-[3-[5-butylsulfonyl-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-butylsulfonyl-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 504.52 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-butylsulfonyl-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 159259718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).