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

C21H18F2N6O3S — CID 129178193

IUPACN-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(SC3COC3)ccc2OC(F)F)n1
InChIInChI=1S/C21H18F2N6O3S/c1-28-9-16(26-20(30)15-8-25-29-6-2-5-24-19(15)29)18(27-28)14-7-12(33-13-10-31-11-13)3-4-17(14)32-21(22)23/h2-9,13,21H,10-11H2,1H3,(H,26,30)
InChIKeyLKXWVEQUEDDGST-UHFFFAOYSA-N
MW472.48 g/mol
LogP3.47
Rot. Bonds7

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

N-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129178193) has the molecular formula C21H18F2N6O3S and a molecular weight of 472.48 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129178193
Molecular FormulaC21H18F2N6O3S
Molecular Weight472.48 g/mol
Exact Mass472.11
IUPAC NameN-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(SC3COC3)ccc2OC(F)F)n1
InChIInChI=1S/C21H18F2N6O3S/c1-28-9-16(26-20(30)15-8-25-29-6-2-5-24-19(15)29)18(27-28)14-7-12(33-13-10-31-11-13)3-4-17(14)32-21(22)23/h2-9,13,21H,10-11H2,1H3,(H,26,30)
InChIKeyLKXWVEQUEDDGST-UHFFFAOYSA-N
XLogP3.47
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-methylsulfanylphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129178158
N-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129177975
N-[3-[2-(difluoromethoxy)-5-(2-hydroxyethylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155410458
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-ylsulfonyl)-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155410483
N-[3-[2-(difluoromethoxy)-5-[1-(3-methylcyclobutyl)pyrazol-4-yl]oxyphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164949978
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-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]oxyphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164729858
N-[3-[2-(difluoromethoxy)-5-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]oxyphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164729976
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129178193) is N-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(SC3COC3)ccc2OC(F)F)n1.
What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LKXWVEQUEDDGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O3S/c1-28-9-16(26-20(30)15-8-25-29-6-2-5-24-19(15)29)18(27-28)14-7-12(33-13-10-31-11-13)3-4-17(14)32-21(22)23/h2-9,13,21H,10-11H2,1H3,(H,26,30).
What are the key properties of N-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 472.48 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129178193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).