N-[3-[2-(difluoromethoxy)-5-sulfanylphenyl]-1-iodopyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C17H11F2IN6O2S — CID 155430727

IUPACN-[3-[2-(difluoromethoxy)-5-sulfanylphenyl]-1-iodopyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(I)nc1-c1cc(S)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C17H11F2IN6O2S/c18-17(19)28-13-3-2-9(29)6-10(13)14-12(8-26(20)24-14)23-16(27)11-7-22-25-5-1-4-21-15(11)25/h1-8,17,29H,(H,23,27)
InChIKeyMZCFOJFRKHYYQI-UHFFFAOYSA-N
MW528.28 g/mol
LogP3.93
Rot. Bonds5

About N-[3-[2-(difluoromethoxy)-5-sulfanylphenyl]-1-iodopyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-sulfanylphenyl]-1-iodopyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155430727) has the molecular formula C17H11F2IN6O2S and a molecular weight of 528.28 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-sulfanylphenyl]-1-iodopyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(difluoromethoxy)-5-sulfanylphenyl]-1-iodopyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID155430727
Molecular FormulaC17H11F2IN6O2S
Molecular Weight528.28 g/mol
Exact Mass527.97
IUPAC NameN-[3-[2-(difluoromethoxy)-5-sulfanylphenyl]-1-iodopyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(I)nc1-c1cc(S)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C17H11F2IN6O2S/c18-17(19)28-13-3-2-9(29)6-10(13)14-12(8-26(20)24-14)23-16(27)11-7-22-25-5-1-4-21-15(11)25/h1-8,17,29H,(H,23,27)
InChIKeyMZCFOJFRKHYYQI-UHFFFAOYSA-N
XLogP3.93
TPSA86.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.28
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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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-(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-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 142477399
N-[1-(4-chlorobut-2-enyl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 154320747
N-[3-[5-(1,2-difluoroethyl)-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-hydroxyethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 138690604
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129177966
propan-2-yl 3-[2-(difluoromethoxy)-5-methylsulfonylphenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate
CID 155410499
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-(azetidin-3-ylsulfanyl)-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155429365
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-phenoxyphenyl]-1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164729970

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(difluoromethoxy)-5-sulfanylphenyl]-1-iodopyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[2-(difluoromethoxy)-5-sulfanylphenyl]-1-iodopyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155430727) is N-[3-[2-(difluoromethoxy)-5-sulfanylphenyl]-1-iodopyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[2-(difluoromethoxy)-5-sulfanylphenyl]-1-iodopyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-sulfanylphenyl]-1-iodopyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(I)nc1-c1cc(S)ccc1OC(F)F)c1cnn2cccnc12.
What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-sulfanylphenyl]-1-iodopyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MZCFOJFRKHYYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2IN6O2S/c18-17(19)28-13-3-2-9(29)6-10(13)14-12(8-26(20)24-14)23-16(27)11-7-22-25-5-1-4-21-15(11)25/h1-8,17,29H,(H,23,27).
What are the key properties of N-[3-[2-(difluoromethoxy)-5-sulfanylphenyl]-1-iodopyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[2-(difluoromethoxy)-5-sulfanylphenyl]-1-iodopyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 528.28 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(difluoromethoxy)-5-sulfanylphenyl]-1-iodopyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155430727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).