1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

C22H17F2N3O2 — CID 146857151

IUPAC1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)c4ccc(OC(F)F)cc4)cc3c2)cn1
InChIInChI=1S/C22H17F2N3O2/c1-27-13-18(12-26-27)15-2-3-16-11-25-19(9-17(16)8-15)10-21(28)14-4-6-20(7-5-14)29-22(23)24/h2-9,11-13,22H,10H2,1H3
InChIKeySJVBRIWAJKMFAT-UHFFFAOYSA-N
MW393.39 g/mol
LogP4.66
Rot. Bonds6

About 1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 146857151) has the molecular formula C22H17F2N3O2 and a molecular weight of 393.39 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID146857151
Molecular FormulaC22H17F2N3O2
Molecular Weight393.39 g/mol
Exact Mass393.13
IUPAC Name1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)c4ccc(OC(F)F)cc4)cc3c2)cn1
InChIInChI=1S/C22H17F2N3O2/c1-27-13-18(12-26-27)15-2-3-16-11-25-19(9-17(16)8-15)10-21(28)14-4-6-20(7-5-14)29-22(23)24/h2-9,11-13,22H,10H2,1H3
InChIKeySJVBRIWAJKMFAT-UHFFFAOYSA-N
XLogP4.66
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (CID 146857151) is 1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is Cn1cc(-c2ccc3cnc(CC(=O)c4ccc(OC(F)F)cc4)cc3c2)cn1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is SJVBRIWAJKMFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O2/c1-27-13-18(12-26-27)15-2-3-16-11-25-19(9-17(16)8-15)10-21(28)14-4-6-20(7-5-14)29-22(23)24/h2-9,11-13,22H,10H2,1H3.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 393.39 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 146857151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).