8-bromo-3-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]imidazo[4,5-c]quinolin-2-one

C16H11BrF3N5O — CID 59619903

IUPAC8-bromo-3-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]imidazo[4,5-c]quinolin-2-one
SMILESCn1nc(C(F)(F)F)cc1-n1c(=O)n(C)c2cnc3ccc(Br)cc3c21
InChIInChI=1S/C16H11BrF3N5O/c1-23-11-7-21-10-4-3-8(17)5-9(10)14(11)25(15(23)26)13-6-12(16(18,19)20)22-24(13)2/h3-7H,1-2H3
InChIKeyPWEGNZVYTNWXSD-UHFFFAOYSA-N
MW426.20 g/mol
LogP3.39
Rot. Bonds1

About 8-bromo-3-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]imidazo[4,5-c]quinolin-2-one

8-bromo-3-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]imidazo[4,5-c]quinolin-2-one (PubChem CID 59619903) has the molecular formula C16H11BrF3N5O and a molecular weight of 426.20 g/mol. Its IUPAC name is 8-bromo-3-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name8-bromo-3-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]imidazo[4,5-c]quinolin-2-one
PubChem CID59619903
Molecular FormulaC16H11BrF3N5O
Molecular Weight426.20 g/mol
Exact Mass425.01
IUPAC Name8-bromo-3-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]imidazo[4,5-c]quinolin-2-one
SMILESCn1nc(C(F)(F)F)cc1-n1c(=O)n(C)c2cnc3ccc(Br)cc3c21
InChIInChI=1S/C16H11BrF3N5O/c1-23-11-7-21-10-4-3-8(17)5-9(10)14(11)25(15(23)26)13-6-12(16(18,19)20)22-24(13)2/h3-7H,1-2H3
InChIKeyPWEGNZVYTNWXSD-UHFFFAOYSA-N
XLogP3.39
TPSA57.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.20
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 8-bromo-3-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]imidazo[4,5-c]quinolin-2-one (CID 59619903) is 8-bromo-3-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 8-bromo-3-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 8-bromo-3-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]imidazo[4,5-c]quinolin-2-one is Cn1nc(C(F)(F)F)cc1-n1c(=O)n(C)c2cnc3ccc(Br)cc3c21.
What is the InChIKey of 8-bromo-3-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]imidazo[4,5-c]quinolin-2-one?
The InChIKey is PWEGNZVYTNWXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3N5O/c1-23-11-7-21-10-4-3-8(17)5-9(10)14(11)25(15(23)26)13-6-12(16(18,19)20)22-24(13)2/h3-7H,1-2H3.
What are the key properties of 8-bromo-3-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]imidazo[4,5-c]quinolin-2-one?
8-bromo-3-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]imidazo[4,5-c]quinolin-2-one has a molecular weight of 426.20 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 59619903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).