N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide

C18H12F3N7O2S — CID 167876334

IUPACN-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide
SMILESCc1cc(NS(=O)(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2)n2ncc(C#N)c2n1
InChIInChI=1S/C18H12F3N7O2S/c1-11-5-16(28-17(25-11)12(7-22)8-24-28)26-31(29,30)15-9-23-27(10-15)14-4-2-3-13(6-14)18(19,20)21/h2-6,8-10,26H,1H3
InChIKeyHSSQEDCGPIUPGY-UHFFFAOYSA-N
MW447.40 g/mol
LogP2.91
Rot. Bonds4

About N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide

N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide (PubChem CID 167876334) has the molecular formula C18H12F3N7O2S and a molecular weight of 447.40 g/mol. Its IUPAC name is N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide
PubChem CID167876334
Molecular FormulaC18H12F3N7O2S
Molecular Weight447.40 g/mol
Exact Mass447.07
IUPAC NameN-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide
SMILESCc1cc(NS(=O)(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2)n2ncc(C#N)c2n1
InChIInChI=1S/C18H12F3N7O2S/c1-11-5-16(28-17(25-11)12(7-22)8-24-28)26-31(29,30)15-9-23-27(10-15)14-4-2-3-13(6-14)18(19,20)21/h2-6,8-10,26H,1H3
InChIKeyHSSQEDCGPIUPGY-UHFFFAOYSA-N
XLogP2.91
TPSA117.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-(2-methyl-1,3-thiazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]sulfonylthiophene-3-carboxamide
CID 166335489
N-[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide
CID 167928725
6-cyano-N-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]sulfonylspiro[3.3]heptane-2-carboxamide
CID 166212670
N-(2-cyano-4-fluorophenyl)-1-phenylpyrazole-4-sulfonamide
CID 75522425
5-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 162542331
N-methyl-3-nitro-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]benzenesulfonamide
CID 133312141
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 55623654
5-ethyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 82304029
7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 11405592
N-[1-(trideuteriomethyl)indazol-7-yl]-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazole-4-sulfonamide
CID 171467952
5-cyano-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-olate
CID 51372824
N-[3-(tetrazol-1-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide?
The IUPAC name of N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide (CID 167876334) is N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide.
What is the SMILES notation for N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide?
The canonical SMILES for N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide is Cc1cc(NS(=O)(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2)n2ncc(C#N)c2n1.
What is the InChIKey of N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide?
The InChIKey is HSSQEDCGPIUPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N7O2S/c1-11-5-16(28-17(25-11)12(7-22)8-24-28)26-31(29,30)15-9-23-27(10-15)14-4-2-3-13(6-14)18(19,20)21/h2-6,8-10,26H,1H3.
What are the key properties of N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide?
N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide has a molecular weight of 447.40 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 167876334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).