sodium 5-(1H-pyrazol-5-yl)benzo[h]isoquinoline-8-carboxylate

C17H10N3NaO2 — CID 137464497

IUPACsodium 5-(1H-pyrazol-5-yl)benzo[h]isoquinoline-8-carboxylate
SMILESO=C([O-])c1ccc2c(c1)cc(-c1ccn[nH]1)c1ccncc12.[Na+]
InChIInChI=1S/C17H11N3O2.Na/c21-17(22)10-1-2-12-11(7-10)8-14(16-4-6-19-20-16)13-3-5-18-9-15(12)13;/h1-9H,(H,19,20)(H,21,22);/q;+1/p-1
InChIKeyZXXXGEDMTTUKGY-UHFFFAOYSA-M
MW311.28 g/mol
LogP-0.85
Rot. Bonds2

About sodium 5-(1H-pyrazol-5-yl)benzo[h]isoquinoline-8-carboxylate

sodium 5-(1H-pyrazol-5-yl)benzo[h]isoquinoline-8-carboxylate (PubChem CID 137464497) has the molecular formula C17H10N3NaO2 and a molecular weight of 311.28 g/mol. Its IUPAC name is sodium 5-(1H-pyrazol-5-yl)benzo[h]isoquinoline-8-carboxylate.

Molecular Properties

Compound Namesodium 5-(1H-pyrazol-5-yl)benzo[h]isoquinoline-8-carboxylate
PubChem CID137464497
Molecular FormulaC17H10N3NaO2
Molecular Weight311.28 g/mol
Exact Mass311.07
IUPAC Namesodium 5-(1H-pyrazol-5-yl)benzo[h]isoquinoline-8-carboxylate
SMILESO=C([O-])c1ccc2c(c1)cc(-c1ccn[nH]1)c1ccncc12.[Na+]
InChIInChI=1S/C17H11N3O2.Na/c21-17(22)10-1-2-12-11(7-10)8-14(16-4-6-19-20-16)13-3-5-18-9-15(12)13;/h1-9H,(H,19,20)(H,21,22);/q;+1/p-1
InChIKeyZXXXGEDMTTUKGY-UHFFFAOYSA-M
XLogP-0.85
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 5-(1H-pyrazol-5-yl)benzo[h]isoquinoline-8-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 5-(1H-pyrazol-5-yl)benzo[h]isoquinoline-8-carboxylate?
The IUPAC name of sodium 5-(1H-pyrazol-5-yl)benzo[h]isoquinoline-8-carboxylate (CID 137464497) is sodium 5-(1H-pyrazol-5-yl)benzo[h]isoquinoline-8-carboxylate.
What is the SMILES notation for sodium 5-(1H-pyrazol-5-yl)benzo[h]isoquinoline-8-carboxylate?
The canonical SMILES for sodium 5-(1H-pyrazol-5-yl)benzo[h]isoquinoline-8-carboxylate is O=C([O-])c1ccc2c(c1)cc(-c1ccn[nH]1)c1ccncc12.[Na+].
What is the InChIKey of sodium 5-(1H-pyrazol-5-yl)benzo[h]isoquinoline-8-carboxylate?
The InChIKey is ZXXXGEDMTTUKGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H11N3O2.Na/c21-17(22)10-1-2-12-11(7-10)8-14(16-4-6-19-20-16)13-3-5-18-9-15(12)13;/h1-9H,(H,19,20)(H,21,22);/q;+1/p-1.
What are the key properties of sodium 5-(1H-pyrazol-5-yl)benzo[h]isoquinoline-8-carboxylate?
sodium 5-(1H-pyrazol-5-yl)benzo[h]isoquinoline-8-carboxylate has a molecular weight of 311.28 g/mol, XLogP of -0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(1H-pyrazol-5-yl)benzo[h]isoquinoline-8-carboxylate is sourced from PubChem (CID 137464497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).