N-[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide

C22H19BrF3N5O3S — CID 162579568

IUPACN-[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCCNc1cc(-c2ccccc2O)nc2c(Br)cnn12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H19BrF3N5O3S/c23-17-13-28-31-20(12-18(30-21(17)31)16-7-1-2-8-19(16)32)27-9-4-10-29-35(33,34)15-6-3-5-14(11-15)22(24,25)26/h1-3,5-8,11-13,27,29,32H,4,9-10H2
InChIKeyIESCOLGTQPGGKZ-UHFFFAOYSA-N
MW570.39 g/mol
LogP4.66
Rot. Bonds8

About N-[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide

N-[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 162579568) has the molecular formula C22H19BrF3N5O3S and a molecular weight of 570.39 g/mol. Its IUPAC name is N-[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID162579568
Molecular FormulaC22H19BrF3N5O3S
Molecular Weight570.39 g/mol
Exact Mass569.03
IUPAC NameN-[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCCNc1cc(-c2ccccc2O)nc2c(Br)cnn12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H19BrF3N5O3S/c23-17-13-28-31-20(12-18(30-21(17)31)16-7-1-2-8-19(16)32)27-9-4-10-29-35(33,34)15-6-3-5-14(11-15)22(24,25)26/h1-3,5-8,11-13,27,29,32H,4,9-10H2
InChIKeyIESCOLGTQPGGKZ-UHFFFAOYSA-N
XLogP4.66
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.39
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-bromo-7-[[4-(trifluoromethyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 142871354
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-4-phenoxybenzenesulfonamide
CID 21067880
N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]naphthalene-1-sulfonamide
CID 21068133
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-5-fluoro-2-methylbenzenesulfonamide
CID 21067888
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]propane-1-sulfonamide
CID 21067986
N-[2-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 142870850
N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,4-dichlorobenzenesulfonamide
CID 21068036
N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-5-fluoro-2-methylbenzenesulfonamide
CID 21068116
N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-methylbenzenesulfonamide
CID 21067490
3,4-dichloro-N-[3-[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]benzenesulfonamide
CID 70877184
N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylacetamide
CID 143440963
methyl 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]benzoate
CID 21067337

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide (CID 162579568) is N-[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCCCNc1cc(-c2ccccc2O)nc2c(Br)cnn12)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is IESCOLGTQPGGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF3N5O3S/c23-17-13-28-31-20(12-18(30-21(17)31)16-7-1-2-8-19(16)32)27-9-4-10-29-35(33,34)15-6-3-5-14(11-15)22(24,25)26/h1-3,5-8,11-13,27,29,32H,4,9-10H2.
What are the key properties of N-[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 570.39 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 162579568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).