3,4-dihydro-1H-isoquinolin-2-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone

C21H20FN3O2 — CID 42109710

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone
SMILESCCOc1cn(-c2ccc(F)cc2)nc1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H20FN3O2/c1-2-27-19-14-25(18-9-7-17(22)8-10-18)23-20(19)21(26)24-12-11-15-5-3-4-6-16(15)13-24/h3-10,14H,2,11-13H2,1H3
InChIKeyGODCHRCZKPCVAK-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.61
Rot. Bonds4

About 3,4-dihydro-1H-isoquinolin-2-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone (PubChem CID 42109710) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone
PubChem CID42109710
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone
SMILESCCOc1cn(-c2ccc(F)cc2)nc1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H20FN3O2/c1-2-27-19-14-25(18-9-7-17(22)8-10-18)23-20(19)21(26)24-12-11-15-5-3-4-6-16(15)13-24/h3-10,14H,2,11-13H2,1H3
InChIKeyGODCHRCZKPCVAK-UHFFFAOYSA-N
XLogP3.61
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.61
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-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone (CID 42109710) is 3,4-dihydro-1H-isoquinolin-2-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone is CCOc1cn(-c2ccc(F)cc2)nc1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone?
The InChIKey is GODCHRCZKPCVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2/c1-2-27-19-14-25(18-9-7-17(22)8-10-18)23-20(19)21(26)24-12-11-15-5-3-4-6-16(15)13-24/h3-10,14H,2,11-13H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone has a molecular weight of 365.41 g/mol, XLogP of 3.61, 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-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 42109710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).