6-[3-amino-1-[3-(3-hydroxyphenyl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one

C24H20N4O2 — CID 46231533

IUPAC6-[3-amino-1-[3-(3-hydroxyphenyl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nn(-c2cccc(-c3cccc(O)c3)c2)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C24H20N4O2/c25-23-22(17-7-8-21-18(11-17)9-10-26-24(21)30)14-28(27-23)19-5-1-3-15(12-19)16-4-2-6-20(29)13-16/h1-8,11-14,29H,9-10H2,(H2,25,27)(H,26,30)
InChIKeyFRKWUYUWMYUILV-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.78
Rot. Bonds3

About 6-[3-amino-1-[3-(3-hydroxyphenyl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one

6-[3-amino-1-[3-(3-hydroxyphenyl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 46231533) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 6-[3-amino-1-[3-(3-hydroxyphenyl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-1-[3-(3-hydroxyphenyl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID46231533
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC Name6-[3-amino-1-[3-(3-hydroxyphenyl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nn(-c2cccc(-c3cccc(O)c3)c2)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C24H20N4O2/c25-23-22(17-7-8-21-18(11-17)9-10-26-24(21)30)14-28(27-23)19-5-1-3-15(12-19)16-4-2-6-20(29)13-16/h1-8,11-14,29H,9-10H2,(H2,25,27)(H,26,30)
InChIKeyFRKWUYUWMYUILV-UHFFFAOYSA-N
XLogP3.78
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

7-(3-amino-1-(4-methoxyphenyl)-1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-1(2H)-one
CID 46231477
6-[3-amino-1-[3-(3-methoxyphenyl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 46231534
N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide
CID 155809239
6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271333
4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylbenzamide
CID 169271462
6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 178064581
4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 178064647
3-hydroxy-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide
CID 155810271
3-[5-amino-4-(3-hydroxy-benzoyl)-pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 11245836
1-phenyl-5-propyl-1H-pyrazole-4-carboxylic acid (6-hydroxy-naphthalen-2-ylmethyl)-amide
CID 11463284
4-[(3-hydroxyphenyl)methyl]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide
CID 135488080
N-[(1R)-1-[3-hydroxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 165116093

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-1-[3-(3-hydroxyphenyl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[3-amino-1-[3-(3-hydroxyphenyl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one (CID 46231533) is 6-[3-amino-1-[3-(3-hydroxyphenyl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[3-amino-1-[3-(3-hydroxyphenyl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-1-[3-(3-hydroxyphenyl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one is Nc1nn(-c2cccc(-c3cccc(O)c3)c2)cc1-c1ccc2c(c1)CCNC2=O.
What is the InChIKey of 6-[3-amino-1-[3-(3-hydroxyphenyl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is FRKWUYUWMYUILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2/c25-23-22(17-7-8-21-18(11-17)9-10-26-24(21)30)14-28(27-23)19-5-1-3-15(12-19)16-4-2-6-20(29)13-16/h1-8,11-14,29H,9-10H2,(H2,25,27)(H,26,30).
What are the key properties of 6-[3-amino-1-[3-(3-hydroxyphenyl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[3-amino-1-[3-(3-hydroxyphenyl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 396.45 g/mol, XLogP of 3.78, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-1-[3-(3-hydroxyphenyl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 46231533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).