1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one

C15H12F3N5O2S — CID 140960585

IUPAC1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one
SMILESO=C1C=C(n2cc3c(n2)CN(Cc2ccc(C(F)(F)F)nc2)C3)S(=O)N1
InChIInChI=1S/C15H12F3N5O2S/c16-15(17,18)12-2-1-9(4-19-12)5-22-6-10-7-23(20-11(10)8-22)14-3-13(24)21-26(14)25/h1-4,7H,5-6,8H2,(H,21,24)
InChIKeyWVVWAYAYIHZFSI-UHFFFAOYSA-N
MW383.36 g/mol
LogP1.40
Rot. Bonds3

About 1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one

1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one (PubChem CID 140960585) has the molecular formula C15H12F3N5O2S and a molecular weight of 383.36 g/mol. Its IUPAC name is 1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one.

Molecular Properties

Compound Name1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one
PubChem CID140960585
Molecular FormulaC15H12F3N5O2S
Molecular Weight383.36 g/mol
Exact Mass383.07
IUPAC Name1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one
SMILESO=C1C=C(n2cc3c(n2)CN(Cc2ccc(C(F)(F)F)nc2)C3)S(=O)N1
InChIInChI=1S/C15H12F3N5O2S/c16-15(17,18)12-2-1-9(4-19-12)5-22-6-10-7-23(20-11(10)8-22)14-3-13(24)21-26(14)25/h1-4,7H,5-6,8H2,(H,21,24)
InChIKeyWVVWAYAYIHZFSI-UHFFFAOYSA-N
XLogP1.40
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one?
The IUPAC name of 1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one (CID 140960585) is 1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one.
What is the SMILES notation for 1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one?
The canonical SMILES for 1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one is O=C1C=C(n2cc3c(n2)CN(Cc2ccc(C(F)(F)F)nc2)C3)S(=O)N1.
What is the InChIKey of 1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one?
The InChIKey is WVVWAYAYIHZFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5O2S/c16-15(17,18)12-2-1-9(4-19-12)5-22-6-10-7-23(20-11(10)8-22)14-3-13(24)21-26(14)25/h1-4,7H,5-6,8H2,(H,21,24).
What are the key properties of 1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one?
1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one has a molecular weight of 383.36 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-5-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,2-thiazol-3-one is sourced from PubChem (CID 140960585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).