(3-bromo-5-methylpyrazolo[4,3-b]pyridin-1-yl)-[2-chloro-6-(trifluoromethyl)phenyl]methanone

C15H8BrClF3N3O — CID 90041793

IUPAC(3-bromo-5-methylpyrazolo[4,3-b]pyridin-1-yl)-[2-chloro-6-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc2c(n1)c(Br)nn2C(=O)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C15H8BrClF3N3O/c1-7-5-6-10-12(21-7)13(16)22-23(10)14(24)11-8(15(18,19)20)3-2-4-9(11)17/h2-6H,1H3
InChIKeyRKQBZYXEHWOERT-UHFFFAOYSA-N
MW418.60 g/mol
LogP4.86
Rot. Bonds1

About (3-bromo-5-methylpyrazolo[4,3-b]pyridin-1-yl)-[2-chloro-6-(trifluoromethyl)phenyl]methanone

(3-bromo-5-methylpyrazolo[4,3-b]pyridin-1-yl)-[2-chloro-6-(trifluoromethyl)phenyl]methanone (PubChem CID 90041793) has the molecular formula C15H8BrClF3N3O and a molecular weight of 418.60 g/mol. Its IUPAC name is (3-bromo-5-methylpyrazolo[4,3-b]pyridin-1-yl)-[2-chloro-6-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(3-bromo-5-methylpyrazolo[4,3-b]pyridin-1-yl)-[2-chloro-6-(trifluoromethyl)phenyl]methanone
PubChem CID90041793
Molecular FormulaC15H8BrClF3N3O
Molecular Weight418.60 g/mol
Exact Mass416.95
IUPAC Name(3-bromo-5-methylpyrazolo[4,3-b]pyridin-1-yl)-[2-chloro-6-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc2c(n1)c(Br)nn2C(=O)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C15H8BrClF3N3O/c1-7-5-6-10-12(21-7)13(16)22-23(10)14(24)11-8(15(18,19)20)3-2-4-9(11)17/h2-6H,1H3
InChIKeyRKQBZYXEHWOERT-UHFFFAOYSA-N
XLogP4.86
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.60
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-methylpyrazolo[4,3-b]pyridin-1-yl)-[2-chloro-6-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (3-bromo-5-methylpyrazolo[4,3-b]pyridin-1-yl)-[2-chloro-6-(trifluoromethyl)phenyl]methanone (CID 90041793) is (3-bromo-5-methylpyrazolo[4,3-b]pyridin-1-yl)-[2-chloro-6-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (3-bromo-5-methylpyrazolo[4,3-b]pyridin-1-yl)-[2-chloro-6-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (3-bromo-5-methylpyrazolo[4,3-b]pyridin-1-yl)-[2-chloro-6-(trifluoromethyl)phenyl]methanone is Cc1ccc2c(n1)c(Br)nn2C(=O)c1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of (3-bromo-5-methylpyrazolo[4,3-b]pyridin-1-yl)-[2-chloro-6-(trifluoromethyl)phenyl]methanone?
The InChIKey is RKQBZYXEHWOERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrClF3N3O/c1-7-5-6-10-12(21-7)13(16)22-23(10)14(24)11-8(15(18,19)20)3-2-4-9(11)17/h2-6H,1H3.
What are the key properties of (3-bromo-5-methylpyrazolo[4,3-b]pyridin-1-yl)-[2-chloro-6-(trifluoromethyl)phenyl]methanone?
(3-bromo-5-methylpyrazolo[4,3-b]pyridin-1-yl)-[2-chloro-6-(trifluoromethyl)phenyl]methanone has a molecular weight of 418.60 g/mol, XLogP of 4.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-methylpyrazolo[4,3-b]pyridin-1-yl)-[2-chloro-6-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 90041793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).