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

C26H23N3O2 — CID 9466191

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
SMILESCOc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C26H23N3O2/c1-31-24-14-8-7-13-22(24)25-23(18-29(27-25)21-11-3-2-4-12-21)26(30)28-16-15-19-9-5-6-10-20(19)17-28/h2-14,18H,15-17H2,1H3
InChIKeyCXDCINRNQZCEJJ-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.75
Rot. Bonds4

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

3,4-dihydro-1H-isoquinolin-2-yl-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone (PubChem CID 9466191) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
PubChem CID9466191
Molecular FormulaC26H23N3O2
Molecular Weight409.49 g/mol
Exact Mass409.18
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
SMILESCOc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C26H23N3O2/c1-31-24-14-8-7-13-22(24)25-23(18-29(27-25)21-11-3-2-4-12-21)26(30)28-16-15-19-9-5-6-10-20(19)17-28/h2-14,18H,15-17H2,1H3
InChIKeyCXDCINRNQZCEJJ-UHFFFAOYSA-N
XLogP4.75
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.75
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-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone (CID 9466191) is 3,4-dihydro-1H-isoquinolin-2-yl-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone is COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone?
The InChIKey is CXDCINRNQZCEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2/c1-31-24-14-8-7-13-22(24)25-23(18-29(27-25)21-11-3-2-4-12-21)26(30)28-16-15-19-9-5-6-10-20(19)17-28/h2-14,18H,15-17H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone has a molecular weight of 409.49 g/mol, XLogP of 4.75, 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-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone is sourced from PubChem (CID 9466191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).