3-methyl-5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile

C17H12F3N5OS — CID 136706563

IUPAC3-methyl-5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(CSc2nc(C(F)(F)F)cc(=O)[nH]2)c1C#N
InChIInChI=1S/C17H12F3N5OS/c1-10-12(8-21)13(25(24-10)11-5-3-2-4-6-11)9-27-16-22-14(17(18,19)20)7-15(26)23-16/h2-7H,9H2,1H3,(H,22,23,26)
InChIKeyRHMBPMXVDNHISB-UHFFFAOYSA-N
MW391.38 g/mol
LogP3.45
Rot. Bonds4

About 3-methyl-5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile

3-methyl-5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 136706563) has the molecular formula C17H12F3N5OS and a molecular weight of 391.38 g/mol. Its IUPAC name is 3-methyl-5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID136706563
Molecular FormulaC17H12F3N5OS
Molecular Weight391.38 g/mol
Exact Mass391.07
IUPAC Name3-methyl-5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(CSc2nc(C(F)(F)F)cc(=O)[nH]2)c1C#N
InChIInChI=1S/C17H12F3N5OS/c1-10-12(8-21)13(25(24-10)11-5-3-2-4-6-11)9-27-16-22-14(17(18,19)20)7-15(26)23-16/h2-7H,9H2,1H3,(H,22,23,26)
InChIKeyRHMBPMXVDNHISB-UHFFFAOYSA-N
XLogP3.45
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 3-methyl-5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile (CID 136706563) is 3-methyl-5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 3-methyl-5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile is Cc1nn(-c2ccccc2)c(CSc2nc(C(F)(F)F)cc(=O)[nH]2)c1C#N.
What is the InChIKey of 3-methyl-5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is RHMBPMXVDNHISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5OS/c1-10-12(8-21)13(25(24-10)11-5-3-2-4-6-11)9-27-16-22-14(17(18,19)20)7-15(26)23-16/h2-7H,9H2,1H3,(H,22,23,26).
What are the key properties of 3-methyl-5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile?
3-methyl-5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 391.38 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 136706563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).