2-(3,4-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide

C17H13Cl2N3O2 — CID 70346197

IUPAC2-(3,4-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide
SMILESC[n+]1cc2ccccc2c2[nH]n(-c3ccc(Cl)c(Cl)c3)c(=O)c21.[OH-]
InChIInChI=1S/C17H11Cl2N3O.H2O/c1-21-9-10-4-2-3-5-12(10)15-16(21)17(23)22(20-15)11-6-7-13(18)14(19)8-11;/h2-9H,1H3;1H2
InChIKeyMRFJCOUJGYDWBZ-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.43
Rot. Bonds1

About 2-(3,4-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide

2-(3,4-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide (PubChem CID 70346197) has the molecular formula C17H13Cl2N3O2 and a molecular weight of 362.22 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide
PubChem CID70346197
Molecular FormulaC17H13Cl2N3O2
Molecular Weight362.22 g/mol
Exact Mass361.04
IUPAC Name2-(3,4-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide
SMILESC[n+]1cc2ccccc2c2[nH]n(-c3ccc(Cl)c(Cl)c3)c(=O)c21.[OH-]
InChIInChI=1S/C17H11Cl2N3O.H2O/c1-21-9-10-4-2-3-5-12(10)15-16(21)17(23)22(20-15)11-6-7-13(18)14(19)8-11;/h2-9H,1H3;1H2
InChIKeyMRFJCOUJGYDWBZ-UHFFFAOYSA-N
XLogP3.43
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide?
The IUPAC name of 2-(3,4-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide (CID 70346197) is 2-(3,4-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide is C[n+]1cc2ccccc2c2[nH]n(-c3ccc(Cl)c(Cl)c3)c(=O)c21.[OH-].
What is the InChIKey of 2-(3,4-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide?
The InChIKey is MRFJCOUJGYDWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3O.H2O/c1-21-9-10-4-2-3-5-12(10)15-16(21)17(23)22(20-15)11-6-7-13(18)14(19)8-11;/h2-9H,1H3;1H2.
What are the key properties of 2-(3,4-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide?
2-(3,4-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide has a molecular weight of 362.22 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide is sourced from PubChem (CID 70346197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).