6-(hydroxymethyl)-4-(4-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one

C23H17N3O3 — CID 15982618

IUPAC6-(hydroxymethyl)-4-(4-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
SMILESO=c1[nH]cc(-c2ccc(O)cc2)c2cc(CO)c3ccc(-c4cn[nH]c4)cc3c12
InChIInChI=1S/C23H17N3O3/c27-12-15-8-20-21(13-1-4-17(28)5-2-13)11-24-23(29)22(20)19-7-14(3-6-18(15)19)16-9-25-26-10-16/h1-11,27-28H,12H2,(H,24,29)(H,25,26)
InChIKeyFOHMZQIADDFLKY-UHFFFAOYSA-N
MW383.41 g/mol
LogP3.94
Rot. Bonds3

About 6-(hydroxymethyl)-4-(4-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one

6-(hydroxymethyl)-4-(4-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one (PubChem CID 15982618) has the molecular formula C23H17N3O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is 6-(hydroxymethyl)-4-(4-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-4-(4-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
PubChem CID15982618
Molecular FormulaC23H17N3O3
Molecular Weight383.41 g/mol
Exact Mass383.13
IUPAC Name6-(hydroxymethyl)-4-(4-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
SMILESO=c1[nH]cc(-c2ccc(O)cc2)c2cc(CO)c3ccc(-c4cn[nH]c4)cc3c12
InChIInChI=1S/C23H17N3O3/c27-12-15-8-20-21(13-1-4-17(28)5-2-13)11-24-23(29)22(20)19-7-14(3-6-18(15)19)16-9-25-26-10-16/h1-11,27-28H,12H2,(H,24,29)(H,25,26)
InChIKeyFOHMZQIADDFLKY-UHFFFAOYSA-N
XLogP3.94
TPSA102.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-(hydroxymethyl)-4-(4-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3-aminopropyl)-4-(4-chlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
CID 15982749
6-(3-aminopropyl)-9-(1H-pyrazol-4-yl)-4-[4-(trifluoromethyl)phenyl]-2H-benzo[h]isoquinolin-1-one
CID 57455487
6-(3-aminopropyl)-4-bromo-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
CID 15982488
6-(hydroxymethyl)-4-(2-hydroxyphenyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one
CID 57455500
5-hydroxy-4-(4-hydroxyphenyl)-2H-isoquinolin-1-one
CID 71375584
[3-methyl-5-[4-(1H-pyrazol-4-yl)phenyl]-1H-indol-2-yl]methanol
CID 155912469
2-[(3-hydroxyphenyl)methyl]-6-(1H-pyrazol-4-yl)isoquinolin-1-one
CID 164572327
1-[[1-[2-(hydroxymethyl)-4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one
CID 169094886
4-[3,6,8-tris(1H-pyrazol-4-yl)pyren-1-yl]-1H-pyrazole
CID 156698831
N-benzyl-2-(2-hydroxyethyl)-4-(1H-pyrazol-4-yl)benzamide
CID 118663086
4-cyclopropyl-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one
CID 70878020
5-hydroxy-4-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-2H-isoquinolin-1-one
CID 58685597

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-4-(4-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one?
The IUPAC name of 6-(hydroxymethyl)-4-(4-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one (CID 15982618) is 6-(hydroxymethyl)-4-(4-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one.
What is the SMILES notation for 6-(hydroxymethyl)-4-(4-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one?
The canonical SMILES for 6-(hydroxymethyl)-4-(4-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one is O=c1[nH]cc(-c2ccc(O)cc2)c2cc(CO)c3ccc(-c4cn[nH]c4)cc3c12.
What is the InChIKey of 6-(hydroxymethyl)-4-(4-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one?
The InChIKey is FOHMZQIADDFLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3/c27-12-15-8-20-21(13-1-4-17(28)5-2-13)11-24-23(29)22(20)19-7-14(3-6-18(15)19)16-9-25-26-10-16/h1-11,27-28H,12H2,(H,24,29)(H,25,26).
What are the key properties of 6-(hydroxymethyl)-4-(4-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one?
6-(hydroxymethyl)-4-(4-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one has a molecular weight of 383.41 g/mol, XLogP of 3.94, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-4-(4-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one is sourced from PubChem (CID 15982618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).