6-(pyridin-1-ium-3-ylmethylsulfanyl)-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one

C18H13F3N5OS+ — CID 4070431

IUPAC6-(pyridin-1-ium-3-ylmethylsulfanyl)-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cn[nH]c2nc(SCc2ccc[nH+]c2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12F3N5OS/c19-18(20,21)12-4-1-5-13(7-12)26-16(27)14-9-23-25-15(14)24-17(26)28-10-11-3-2-6-22-8-11/h1-9H,10H2,(H,23,25)/p+1
InChIKeyBMHJOPZIHRYPOB-UHFFFAOYSA-O
MW404.40 g/mol
LogP3.23
Rot. Bonds4

About 6-(pyridin-1-ium-3-ylmethylsulfanyl)-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one

6-(pyridin-1-ium-3-ylmethylsulfanyl)-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 4070431) has the molecular formula C18H13F3N5OS+ and a molecular weight of 404.40 g/mol. Its IUPAC name is 6-(pyridin-1-ium-3-ylmethylsulfanyl)-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(pyridin-1-ium-3-ylmethylsulfanyl)-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID4070431
Molecular FormulaC18H13F3N5OS+
Molecular Weight404.40 g/mol
Exact Mass404.08
IUPAC Name6-(pyridin-1-ium-3-ylmethylsulfanyl)-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cn[nH]c2nc(SCc2ccc[nH+]c2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12F3N5OS/c19-18(20,21)12-4-1-5-13(7-12)26-16(27)14-9-23-25-15(14)24-17(26)28-10-11-3-2-6-22-8-11/h1-9H,10H2,(H,23,25)/p+1
InChIKeyBMHJOPZIHRYPOB-UHFFFAOYSA-O
XLogP3.23
TPSA77.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[3-[(2-chlorophenyl)methylamino]-2-oxopropyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 3660907
2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3282995
4-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoic acid
CID 3512349
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 4070295
5-(4-chlorophenyl)-6-(pyridin-1-ium-2-ylmethylsulfanyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 4091900
3-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563151
6-[(2-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 3530665
5-(4-chloro-3-methylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 3609695
3-(3-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 4165219
N-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
CID 4214188
5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 2295464
6-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 50837017

Frequently Asked Questions

What is the IUPAC name of 6-(pyridin-1-ium-3-ylmethylsulfanyl)-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-(pyridin-1-ium-3-ylmethylsulfanyl)-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 4070431) is 6-(pyridin-1-ium-3-ylmethylsulfanyl)-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(pyridin-1-ium-3-ylmethylsulfanyl)-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(pyridin-1-ium-3-ylmethylsulfanyl)-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cn[nH]c2nc(SCc2ccc[nH+]c2)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-(pyridin-1-ium-3-ylmethylsulfanyl)-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is BMHJOPZIHRYPOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H12F3N5OS/c19-18(20,21)12-4-1-5-13(7-12)26-16(27)14-9-23-25-15(14)24-17(26)28-10-11-3-2-6-22-8-11/h1-9H,10H2,(H,23,25)/p+1.
What are the key properties of 6-(pyridin-1-ium-3-ylmethylsulfanyl)-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
6-(pyridin-1-ium-3-ylmethylsulfanyl)-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 404.40 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyridin-1-ium-3-ylmethylsulfanyl)-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 4070431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).