4-methyl-5-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide

C19H16F3N3O2S — CID 70346500

IUPAC4-methyl-5-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide
SMILESCSc1c2ccccc2c2[nH]n(-c3ccc(C(F)(F)F)cc3)c(=O)c2[n+]1C.[OH-]
InChIInChI=1S/C19H14F3N3OS.H2O/c1-24-16-15(13-5-3-4-6-14(13)18(24)27-2)23-25(17(16)26)12-9-7-11(8-10-12)19(20,21)22;/h3-10H,1-2H3;1H2
InChIKeyCDKXHXTYKNQECX-UHFFFAOYSA-N
MW407.42 g/mol
LogP3.86
Rot. Bonds2

About 4-methyl-5-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide

4-methyl-5-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide (PubChem CID 70346500) has the molecular formula C19H16F3N3O2S and a molecular weight of 407.42 g/mol. Its IUPAC name is 4-methyl-5-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide.

Molecular Properties

Compound Name4-methyl-5-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide
PubChem CID70346500
Molecular FormulaC19H16F3N3O2S
Molecular Weight407.42 g/mol
Exact Mass407.09
IUPAC Name4-methyl-5-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide
SMILESCSc1c2ccccc2c2[nH]n(-c3ccc(C(F)(F)F)cc3)c(=O)c2[n+]1C.[OH-]
InChIInChI=1S/C19H14F3N3OS.H2O/c1-24-16-15(13-5-3-4-6-14(13)18(24)27-2)23-25(17(16)26)12-9-7-11(8-10-12)19(20,21)22;/h3-10H,1-2H3;1H2
InChIKeyCDKXHXTYKNQECX-UHFFFAOYSA-N
XLogP3.86
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-methyl-5-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide?
The IUPAC name of 4-methyl-5-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide (CID 70346500) is 4-methyl-5-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide.
What is the SMILES notation for 4-methyl-5-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide?
The canonical SMILES for 4-methyl-5-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide is CSc1c2ccccc2c2[nH]n(-c3ccc(C(F)(F)F)cc3)c(=O)c2[n+]1C.[OH-].
What is the InChIKey of 4-methyl-5-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide?
The InChIKey is CDKXHXTYKNQECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3OS.H2O/c1-24-16-15(13-5-3-4-6-14(13)18(24)27-2)23-25(17(16)26)12-9-7-11(8-10-12)19(20,21)22;/h3-10H,1-2H3;1H2.
What are the key properties of 4-methyl-5-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide?
4-methyl-5-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide has a molecular weight of 407.42 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide is sourced from PubChem (CID 70346500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).