9-chloro-4-(1-methylpyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one

C17H12ClN3O — CID 15983766

IUPAC9-chloro-4-(1-methylpyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
SMILESCn1cc(-c2c[nH]c(=O)c3c2ccc2ccc(Cl)cc23)cn1
InChIInChI=1S/C17H12ClN3O/c1-21-9-11(7-20-21)15-8-19-17(22)16-13(15)5-3-10-2-4-12(18)6-14(10)16/h2-9H,1H3,(H,19,22)
InChIKeyUQSPTMXDTPWGIS-UHFFFAOYSA-N
MW309.76 g/mol
LogP3.74
Rot. Bonds1

About 9-chloro-4-(1-methylpyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one

9-chloro-4-(1-methylpyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one (PubChem CID 15983766) has the molecular formula C17H12ClN3O and a molecular weight of 309.76 g/mol. Its IUPAC name is 9-chloro-4-(1-methylpyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one.

Molecular Properties

Compound Name9-chloro-4-(1-methylpyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
PubChem CID15983766
Molecular FormulaC17H12ClN3O
Molecular Weight309.76 g/mol
Exact Mass309.07
IUPAC Name9-chloro-4-(1-methylpyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
SMILESCn1cc(-c2c[nH]c(=O)c3c2ccc2ccc(Cl)cc23)cn1
InChIInChI=1S/C17H12ClN3O/c1-21-9-11(7-20-21)15-8-19-17(22)16-13(15)5-3-10-2-4-12(18)6-14(10)16/h2-9H,1H3,(H,19,22)
InChIKeyUQSPTMXDTPWGIS-UHFFFAOYSA-N
XLogP3.74
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-4-(1-methylpyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one?
The IUPAC name of 9-chloro-4-(1-methylpyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one (CID 15983766) is 9-chloro-4-(1-methylpyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one.
What is the SMILES notation for 9-chloro-4-(1-methylpyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one?
The canonical SMILES for 9-chloro-4-(1-methylpyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one is Cn1cc(-c2c[nH]c(=O)c3c2ccc2ccc(Cl)cc23)cn1.
What is the InChIKey of 9-chloro-4-(1-methylpyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one?
The InChIKey is UQSPTMXDTPWGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O/c1-21-9-11(7-20-21)15-8-19-17(22)16-13(15)5-3-10-2-4-12(18)6-14(10)16/h2-9H,1H3,(H,19,22).
What are the key properties of 9-chloro-4-(1-methylpyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one?
9-chloro-4-(1-methylpyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one has a molecular weight of 309.76 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-4-(1-methylpyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one is sourced from PubChem (CID 15983766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).