2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C15H11F3N4OS — CID 136797614

IUPAC2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCc2ccc(-n3cccn3)cc2)[nH]1
InChIInChI=1S/C15H11F3N4OS/c16-15(17,18)12-8-13(23)21-14(20-12)24-9-10-2-4-11(5-3-10)22-7-1-6-19-22/h1-8H,9H2,(H,20,21,23)
InChIKeyISHGMBTUMRUXIB-UHFFFAOYSA-N
MW352.34 g/mol
LogP3.27
Rot. Bonds4

About 2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136797614) has the molecular formula C15H11F3N4OS and a molecular weight of 352.34 g/mol. Its IUPAC name is 2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136797614
Molecular FormulaC15H11F3N4OS
Molecular Weight352.34 g/mol
Exact Mass352.06
IUPAC Name2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCc2ccc(-n3cccn3)cc2)[nH]1
InChIInChI=1S/C15H11F3N4OS/c16-15(17,18)12-8-13(23)21-14(20-12)24-9-10-2-4-11(5-3-10)22-7-1-6-19-22/h1-8H,9H2,(H,20,21,23)
InChIKeyISHGMBTUMRUXIB-UHFFFAOYSA-N
XLogP3.27
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136797614) is 2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(SCc2ccc(-n3cccn3)cc2)[nH]1.
What is the InChIKey of 2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is ISHGMBTUMRUXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4OS/c16-15(17,18)12-8-13(23)21-14(20-12)24-9-10-2-4-11(5-3-10)22-7-1-6-19-22/h1-8H,9H2,(H,20,21,23).
What are the key properties of 2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 352.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136797614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).