3,4-dihydro-1H-isoquinolin-2-yl-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone

C27H22F3N3O2 — CID 155546719

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
SMILESCOc1cccc(-c2cn(-c3ccc(C(F)(F)F)cc3)nc2C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C27H22F3N3O2/c1-35-23-8-4-7-19(15-23)24-17-33(22-11-9-21(10-12-22)27(28,29)30)31-25(24)26(34)32-14-13-18-5-2-3-6-20(18)16-32/h2-12,15,17H,13-14,16H2,1H3
InChIKeySPUHLVDVICQIII-UHFFFAOYSA-N
MW477.49 g/mol
LogP5.77
Rot. Bonds4

About 3,4-dihydro-1H-isoquinolin-2-yl-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone (PubChem CID 155546719) has the molecular formula C27H22F3N3O2 and a molecular weight of 477.49 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
PubChem CID155546719
Molecular FormulaC27H22F3N3O2
Molecular Weight477.49 g/mol
Exact Mass477.17
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
SMILESCOc1cccc(-c2cn(-c3ccc(C(F)(F)F)cc3)nc2C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C27H22F3N3O2/c1-35-23-8-4-7-19(15-23)24-17-33(22-11-9-21(10-12-22)27(28,29)30)31-25(24)26(34)32-14-13-18-5-2-3-6-20(18)16-32/h2-12,15,17H,13-14,16H2,1H3
InChIKeySPUHLVDVICQIII-UHFFFAOYSA-N
XLogP5.77
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone (CID 155546719) is 3,4-dihydro-1H-isoquinolin-2-yl-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone is COc1cccc(-c2cn(-c3ccc(C(F)(F)F)cc3)nc2C(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone?
The InChIKey is SPUHLVDVICQIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O2/c1-35-23-8-4-7-19(15-23)24-17-33(22-11-9-21(10-12-22)27(28,29)30)31-25(24)26(34)32-14-13-18-5-2-3-6-20(18)16-32/h2-12,15,17H,13-14,16H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone has a molecular weight of 477.49 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone is sourced from PubChem (CID 155546719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).