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

C20H18F2N6O3S — CID 155410458

IUPACN-[3-[2-(difluoromethoxy)-5-(2-hydroxyethylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(SCCO)ccc2OC(F)F)n1
InChIInChI=1S/C20H18F2N6O3S/c1-27-11-15(25-19(30)14-10-24-28-6-2-5-23-18(14)28)17(26-27)13-9-12(32-8-7-29)3-4-16(13)31-20(21)22/h2-6,9-11,20,29H,7-8H2,1H3,(H,25,30)
InChIKeyQXBPBAIWDITLNY-UHFFFAOYSA-N
MW460.47 g/mol
LogP3.07
Rot. Bonds8

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

N-[3-[2-(difluoromethoxy)-5-(2-hydroxyethylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155410458) has the molecular formula C20H18F2N6O3S and a molecular weight of 460.47 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-(2-hydroxyethylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(difluoromethoxy)-5-(2-hydroxyethylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID155410458
Molecular FormulaC20H18F2N6O3S
Molecular Weight460.47 g/mol
Exact Mass460.11
IUPAC NameN-[3-[2-(difluoromethoxy)-5-(2-hydroxyethylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(SCCO)ccc2OC(F)F)n1
InChIInChI=1S/C20H18F2N6O3S/c1-27-11-15(25-19(30)14-10-24-28-6-2-5-23-18(14)28)17(26-27)13-9-12(32-8-7-29)3-4-16(13)31-20(21)22/h2-6,9-11,20,29H,7-8H2,1H3,(H,25,30)
InChIKeyQXBPBAIWDITLNY-UHFFFAOYSA-N
XLogP3.07
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129178158
N-[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129164811
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
N-[3-[5-butylsulfonyl-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 159259718
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-[1-[3-(cyanomethyl)azetidin-3-yl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129164808
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129177966
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-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135379156
N-[3-[2-(difluoromethoxy)-5-[1-(1-fluoroethyl)pyrazol-4-yl]oxyphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-[2-(difluoromethoxy)-5-(4-propanoylphenoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 165092546

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(difluoromethoxy)-5-(2-hydroxyethylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[2-(difluoromethoxy)-5-(2-hydroxyethylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155410458) is N-[3-[2-(difluoromethoxy)-5-(2-hydroxyethylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[2-(difluoromethoxy)-5-(2-hydroxyethylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-(2-hydroxyethylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(SCCO)ccc2OC(F)F)n1.
What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-(2-hydroxyethylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is QXBPBAIWDITLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O3S/c1-27-11-15(25-19(30)14-10-24-28-6-2-5-23-18(14)28)17(26-27)13-9-12(32-8-7-29)3-4-16(13)31-20(21)22/h2-6,9-11,20,29H,7-8H2,1H3,(H,25,30).
What are the key properties of N-[3-[2-(difluoromethoxy)-5-(2-hydroxyethylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[2-(difluoromethoxy)-5-(2-hydroxyethylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 460.47 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(difluoromethoxy)-5-(2-hydroxyethylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155410458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).