2-methylsulfanyl-4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile

C17H12F3N5OS — CID 168588616

IUPAC2-methylsulfanyl-4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2-c2cc(C(F)(F)F)nn2C)c(C#N)c(=O)[nH]1
InChIInChI=1S/C17H12F3N5OS/c1-25-12(7-13(24-25)17(18,19)20)9-5-3-4-6-10(9)14-11(8-21)15(26)23-16(22-14)27-2/h3-7H,1-2H3,(H,22,23,26)
InChIKeyFPVJDMBFIUXWSM-UHFFFAOYSA-N
MW391.38 g/mol
LogP3.45
Rot. Bonds3

About 2-methylsulfanyl-4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile

2-methylsulfanyl-4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168588616) has the molecular formula C17H12F3N5OS and a molecular weight of 391.38 g/mol. Its IUPAC name is 2-methylsulfanyl-4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168588616
Molecular FormulaC17H12F3N5OS
Molecular Weight391.38 g/mol
Exact Mass391.07
IUPAC Name2-methylsulfanyl-4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2-c2cc(C(F)(F)F)nn2C)c(C#N)c(=O)[nH]1
InChIInChI=1S/C17H12F3N5OS/c1-25-12(7-13(24-25)17(18,19)20)9-5-3-4-6-10(9)14-11(8-21)15(26)23-16(22-14)27-2/h3-7H,1-2H3,(H,22,23,26)
InChIKeyFPVJDMBFIUXWSM-UHFFFAOYSA-N
XLogP3.45
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168588616) is 2-methylsulfanyl-4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccccc2-c2cc(C(F)(F)F)nn2C)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is FPVJDMBFIUXWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5OS/c1-25-12(7-13(24-25)17(18,19)20)9-5-3-4-6-10(9)14-11(8-21)15(26)23-16(22-14)27-2/h3-7H,1-2H3,(H,22,23,26).
What are the key properties of 2-methylsulfanyl-4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
2-methylsulfanyl-4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 391.38 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168588616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).