2-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

C19H17F3N4OS — CID 175844925

IUPAC2-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cnc(CN2CCc3c(cccc3-c3cn(C)nc3C(F)(F)F)C2=O)s1
InChIInChI=1S/C19H17F3N4OS/c1-11-8-23-16(28-11)10-26-7-6-13-12(4-3-5-14(13)18(26)27)15-9-25(2)24-17(15)19(20,21)22/h3-5,8-9H,6-7,10H2,1-2H3
InChIKeyYHZOXVDZUZCUNA-UHFFFAOYSA-N
MW406.43 g/mol
LogP4.07
Rot. Bonds3

About 2-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

2-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 175844925) has the molecular formula C19H17F3N4OS and a molecular weight of 406.43 g/mol. Its IUPAC name is 2-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
PubChem CID175844925
Molecular FormulaC19H17F3N4OS
Molecular Weight406.43 g/mol
Exact Mass406.11
IUPAC Name2-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cnc(CN2CCc3c(cccc3-c3cn(C)nc3C(F)(F)F)C2=O)s1
InChIInChI=1S/C19H17F3N4OS/c1-11-8-23-16(28-11)10-26-7-6-13-12(4-3-5-14(13)18(26)27)15-9-25(2)24-17(15)19(20,21)22/h3-5,8-9H,6-7,10H2,1-2H3
InChIKeyYHZOXVDZUZCUNA-UHFFFAOYSA-N
XLogP4.07
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 175844925) is 2-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is Cc1cnc(CN2CCc3c(cccc3-c3cn(C)nc3C(F)(F)F)C2=O)s1.
What is the InChIKey of 2-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is YHZOXVDZUZCUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4OS/c1-11-8-23-16(28-11)10-26-7-6-13-12(4-3-5-14(13)18(26)27)15-9-25(2)24-17(15)19(20,21)22/h3-5,8-9H,6-7,10H2,1-2H3.
What are the key properties of 2-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
2-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 406.43 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 175844925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).