1-[1-(4-sulfanylphenyl)ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

C14H11F3N4O2S — CID 137316619

IUPAC1-[1-(4-sulfanylphenyl)ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCC(c1ccc(S)cc1)n1nc(C(F)(F)F)c2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C14H11F3N4O2S/c1-6(7-2-4-8(24)5-3-7)21-11-9(10(20-21)14(15,16)17)12(22)19-13(23)18-11/h2-6,24H,1H3,(H2,18,19,22,23)
InChIKeyIQEOFQJPWWNLPS-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.33
Rot. Bonds2

About 1-[1-(4-sulfanylphenyl)ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

1-[1-(4-sulfanylphenyl)ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (PubChem CID 137316619) has the molecular formula C14H11F3N4O2S and a molecular weight of 356.33 g/mol. Its IUPAC name is 1-[1-(4-sulfanylphenyl)ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name1-[1-(4-sulfanylphenyl)ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
PubChem CID137316619
Molecular FormulaC14H11F3N4O2S
Molecular Weight356.33 g/mol
Exact Mass356.06
IUPAC Name1-[1-(4-sulfanylphenyl)ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCC(c1ccc(S)cc1)n1nc(C(F)(F)F)c2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C14H11F3N4O2S/c1-6(7-2-4-8(24)5-3-7)21-11-9(10(20-21)14(15,16)17)12(22)19-13(23)18-11/h2-6,24H,1H3,(H2,18,19,22,23)
InChIKeyIQEOFQJPWWNLPS-UHFFFAOYSA-N
XLogP2.33
TPSA83.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-sulfanylphenyl)ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The IUPAC name of 1-[1-(4-sulfanylphenyl)ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (CID 137316619) is 1-[1-(4-sulfanylphenyl)ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 1-[1-(4-sulfanylphenyl)ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 1-[1-(4-sulfanylphenyl)ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is CC(c1ccc(S)cc1)n1nc(C(F)(F)F)c2c(=O)[nH]c(=O)[nH]c21.
What is the InChIKey of 1-[1-(4-sulfanylphenyl)ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The InChIKey is IQEOFQJPWWNLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O2S/c1-6(7-2-4-8(24)5-3-7)21-11-9(10(20-21)14(15,16)17)12(22)19-13(23)18-11/h2-6,24H,1H3,(H2,18,19,22,23).
What are the key properties of 1-[1-(4-sulfanylphenyl)ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
1-[1-(4-sulfanylphenyl)ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione has a molecular weight of 356.33 g/mol, XLogP of 2.33, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-sulfanylphenyl)ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 137316619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).