4-[3,5-dimethyl-4-[1-oxo-6-(trifluoromethoxy)-3,4-dihydroisoquinolin-2-yl]pyrazol-1-yl]-3-fluorobenzaldehyde

C22H17F4N3O3 — CID 172605319

IUPAC4-[3,5-dimethyl-4-[1-oxo-6-(trifluoromethoxy)-3,4-dihydroisoquinolin-2-yl]pyrazol-1-yl]-3-fluorobenzaldehyde
SMILESCc1nn(-c2ccc(C=O)cc2F)c(C)c1N1CCc2cc(OC(F)(F)F)ccc2C1=O
InChIInChI=1S/C22H17F4N3O3/c1-12-20(13(2)29(27-12)19-6-3-14(11-30)9-18(19)23)28-8-7-15-10-16(32-22(24,25)26)4-5-17(15)21(28)31/h3-6,9-11H,7-8H2,1-2H3
InChIKeyITVHZPRITOHKJT-UHFFFAOYSA-N
MW447.39 g/mol
LogP4.54
Rot. Bonds4

About 4-[3,5-dimethyl-4-[1-oxo-6-(trifluoromethoxy)-3,4-dihydroisoquinolin-2-yl]pyrazol-1-yl]-3-fluorobenzaldehyde

4-[3,5-dimethyl-4-[1-oxo-6-(trifluoromethoxy)-3,4-dihydroisoquinolin-2-yl]pyrazol-1-yl]-3-fluorobenzaldehyde (PubChem CID 172605319) has the molecular formula C22H17F4N3O3 and a molecular weight of 447.39 g/mol. Its IUPAC name is 4-[3,5-dimethyl-4-[1-oxo-6-(trifluoromethoxy)-3,4-dihydroisoquinolin-2-yl]pyrazol-1-yl]-3-fluorobenzaldehyde.

Molecular Properties

Compound Name4-[3,5-dimethyl-4-[1-oxo-6-(trifluoromethoxy)-3,4-dihydroisoquinolin-2-yl]pyrazol-1-yl]-3-fluorobenzaldehyde
PubChem CID172605319
Molecular FormulaC22H17F4N3O3
Molecular Weight447.39 g/mol
Exact Mass447.12
IUPAC Name4-[3,5-dimethyl-4-[1-oxo-6-(trifluoromethoxy)-3,4-dihydroisoquinolin-2-yl]pyrazol-1-yl]-3-fluorobenzaldehyde
SMILESCc1nn(-c2ccc(C=O)cc2F)c(C)c1N1CCc2cc(OC(F)(F)F)ccc2C1=O
InChIInChI=1S/C22H17F4N3O3/c1-12-20(13(2)29(27-12)19-6-3-14(11-30)9-18(19)23)28-8-7-15-10-16(32-22(24,25)26)4-5-17(15)21(28)31/h3-6,9-11H,7-8H2,1-2H3
InChIKeyITVHZPRITOHKJT-UHFFFAOYSA-N
XLogP4.54
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 10869393
3-fluoro-4-(2-oxopyrrolidin-1-yl)benzaldehyde
CID 4165533
6-methoxy-2-phenyl-3,4-dihydroisoquinolin-1-one
CID 11043266
5-(trifluoromethoxy)-2,3-dihydroinden-1-one
CID 22119026
2-methoxy-7-(trifluoromethoxy)-9,10-dihydrophenanthrene
CID 18377970
6-methoxy-2-(4-methylthiophen-3-yl)-3,4-dihydroisoquinolin-1-one
CID 118184817
4-(azetidin-1-yl)-3-fluorobenzaldehyde
CID 130547544
2-propan-2-yl-5-(trifluoromethoxy)-3H-isoindol-1-one
CID 172605277
1-(4-chloro-2-fluorophenyl)-3-[(Z)-1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-6,7-dimethylcinnolin-4-one
CID 177048106
2-(4-tert-butylphenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 118184867
2-tert-butyl-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 90292174
3,5-difluoro-4-(6-fluoro-2,3-dihydroindol-1-yl)benzaldehyde
CID 103497651

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dimethyl-4-[1-oxo-6-(trifluoromethoxy)-3,4-dihydroisoquinolin-2-yl]pyrazol-1-yl]-3-fluorobenzaldehyde?
The IUPAC name of 4-[3,5-dimethyl-4-[1-oxo-6-(trifluoromethoxy)-3,4-dihydroisoquinolin-2-yl]pyrazol-1-yl]-3-fluorobenzaldehyde (CID 172605319) is 4-[3,5-dimethyl-4-[1-oxo-6-(trifluoromethoxy)-3,4-dihydroisoquinolin-2-yl]pyrazol-1-yl]-3-fluorobenzaldehyde.
What is the SMILES notation for 4-[3,5-dimethyl-4-[1-oxo-6-(trifluoromethoxy)-3,4-dihydroisoquinolin-2-yl]pyrazol-1-yl]-3-fluorobenzaldehyde?
The canonical SMILES for 4-[3,5-dimethyl-4-[1-oxo-6-(trifluoromethoxy)-3,4-dihydroisoquinolin-2-yl]pyrazol-1-yl]-3-fluorobenzaldehyde is Cc1nn(-c2ccc(C=O)cc2F)c(C)c1N1CCc2cc(OC(F)(F)F)ccc2C1=O.
What is the InChIKey of 4-[3,5-dimethyl-4-[1-oxo-6-(trifluoromethoxy)-3,4-dihydroisoquinolin-2-yl]pyrazol-1-yl]-3-fluorobenzaldehyde?
The InChIKey is ITVHZPRITOHKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N3O3/c1-12-20(13(2)29(27-12)19-6-3-14(11-30)9-18(19)23)28-8-7-15-10-16(32-22(24,25)26)4-5-17(15)21(28)31/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of 4-[3,5-dimethyl-4-[1-oxo-6-(trifluoromethoxy)-3,4-dihydroisoquinolin-2-yl]pyrazol-1-yl]-3-fluorobenzaldehyde?
4-[3,5-dimethyl-4-[1-oxo-6-(trifluoromethoxy)-3,4-dihydroisoquinolin-2-yl]pyrazol-1-yl]-3-fluorobenzaldehyde has a molecular weight of 447.39 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dimethyl-4-[1-oxo-6-(trifluoromethoxy)-3,4-dihydroisoquinolin-2-yl]pyrazol-1-yl]-3-fluorobenzaldehyde is sourced from PubChem (CID 172605319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).