N-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide

C22H19BrF3N5O3S — CID 142870850

IUPACN-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1ccccc1-c1cc(NCCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)n2ncc(Br)c2n1
InChIInChI=1S/C22H19BrF3N5O3S/c1-14-4-2-3-5-17(14)19-12-20(31-21(30-19)18(23)13-28-31)27-10-11-29-35(32,33)16-8-6-15(7-9-16)34-22(24,25)26/h2-9,12-13,27,29H,10-11H2,1H3
InChIKeyUZCRPMJTKCSFOW-UHFFFAOYSA-N
MW570.39 g/mol
LogP4.76
Rot. Bonds8

About N-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 142870850) has the molecular formula C22H19BrF3N5O3S and a molecular weight of 570.39 g/mol. Its IUPAC name is N-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID142870850
Molecular FormulaC22H19BrF3N5O3S
Molecular Weight570.39 g/mol
Exact Mass569.03
IUPAC NameN-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1ccccc1-c1cc(NCCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)n2ncc(Br)c2n1
InChIInChI=1S/C22H19BrF3N5O3S/c1-14-4-2-3-5-17(14)19-12-20(31-21(30-19)18(23)13-28-31)27-10-11-29-35(32,33)16-8-6-15(7-9-16)34-22(24,25)26/h2-9,12-13,27,29H,10-11H2,1H3
InChIKeyUZCRPMJTKCSFOW-UHFFFAOYSA-N
XLogP4.76
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.39
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-methylbenzenesulfonamide
CID 21067490
N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide
CID 21067437
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-4-phenoxybenzenesulfonamide
CID 21067880
N'-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylpropane-1,3-diamine
CID 70843397
N-[2-[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-phenylbenzenesulfonamide
CID 163872773
N-[4-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzenesulfonamide
CID 143440804
2-bromo-N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide
CID 21065731
4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide
CID 70879540
N-[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide
CID 162579568
N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-5-fluoro-2-methylbenzenesulfonamide
CID 21068116
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-5-fluoro-2-methylbenzenesulfonamide
CID 21067888
CID 89365760
CID 89365760

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 142870850) is N-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide is Cc1ccccc1-c1cc(NCCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)n2ncc(Br)c2n1.
What is the InChIKey of N-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is UZCRPMJTKCSFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF3N5O3S/c1-14-4-2-3-5-17(14)19-12-20(31-21(30-19)18(23)13-28-31)27-10-11-29-35(32,33)16-8-6-15(7-9-16)34-22(24,25)26/h2-9,12-13,27,29H,10-11H2,1H3.
What are the key properties of N-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 570.39 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 142870850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).