2-[3-bromo-7-[[4-(trifluoromethyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol

C20H14BrF3N4O — CID 142871354

IUPAC2-[3-bromo-7-[[4-(trifluoromethyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
SMILESOc1ccccc1-c1cc(NCc2ccc(C(F)(F)F)cc2)n2ncc(Br)c2n1
InChIInChI=1S/C20H14BrF3N4O/c21-15-11-26-28-18(25-10-12-5-7-13(8-6-12)20(22,23)24)9-16(27-19(15)28)14-3-1-2-4-17(14)29/h1-9,11,25,29H,10H2
InChIKeyROAUZVSREYOLET-UHFFFAOYSA-N
MW463.26 g/mol
LogP5.50
Rot. Bonds4

About 2-[3-bromo-7-[[4-(trifluoromethyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol

2-[3-bromo-7-[[4-(trifluoromethyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol (PubChem CID 142871354) has the molecular formula C20H14BrF3N4O and a molecular weight of 463.26 g/mol. Its IUPAC name is 2-[3-bromo-7-[[4-(trifluoromethyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol.

Molecular Properties

Compound Name2-[3-bromo-7-[[4-(trifluoromethyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
PubChem CID142871354
Molecular FormulaC20H14BrF3N4O
Molecular Weight463.26 g/mol
Exact Mass462.03
IUPAC Name2-[3-bromo-7-[[4-(trifluoromethyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
SMILESOc1ccccc1-c1cc(NCc2ccc(C(F)(F)F)cc2)n2ncc(Br)c2n1
InChIInChI=1S/C20H14BrF3N4O/c21-15-11-26-28-18(25-10-12-5-7-13(8-6-12)20(22,23)24)9-16(27-19(15)28)14-3-1-2-4-17(14)29/h1-9,11,25,29H,10H2
InChIKeyROAUZVSREYOLET-UHFFFAOYSA-N
XLogP5.50
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.26
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 162556381
N-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-hydroxybenzamide
CID 142870657
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]methyl]phenyl]methyl]acetamide
CID 21068332
N-[(4-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane
CID 142871130
[4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]sulfonylformonitrile
CID 143090058
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]cyclopropanecarboxamide
CID 21068340
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-tert-butylbenzenesulfonamide
CID 21068222
3-bromo-5-(2-bromophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066638
4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-cyclopentylbenzamide
CID 21066325
4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-cyclobutylbenzamide
CID 21066324
1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(4-fluorophenyl)urea
CID 21065551

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-7-[[4-(trifluoromethyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol?
The IUPAC name of 2-[3-bromo-7-[[4-(trifluoromethyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol (CID 142871354) is 2-[3-bromo-7-[[4-(trifluoromethyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol.
What is the SMILES notation for 2-[3-bromo-7-[[4-(trifluoromethyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol?
The canonical SMILES for 2-[3-bromo-7-[[4-(trifluoromethyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol is Oc1ccccc1-c1cc(NCc2ccc(C(F)(F)F)cc2)n2ncc(Br)c2n1.
What is the InChIKey of 2-[3-bromo-7-[[4-(trifluoromethyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol?
The InChIKey is ROAUZVSREYOLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF3N4O/c21-15-11-26-28-18(25-10-12-5-7-13(8-6-12)20(22,23)24)9-16(27-19(15)28)14-3-1-2-4-17(14)29/h1-9,11,25,29H,10H2.
What are the key properties of 2-[3-bromo-7-[[4-(trifluoromethyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol?
2-[3-bromo-7-[[4-(trifluoromethyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol has a molecular weight of 463.26 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-7-[[4-(trifluoromethyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol is sourced from PubChem (CID 142871354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).