6-methyl-2-[(1-phenylpyrazol-4-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile

C18H13F3N4S — CID 112806512

IUPAC6-methyl-2-[(1-phenylpyrazol-4-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCc2cnn(-c3ccccc3)c2)n1
InChIInChI=1S/C18H13F3N4S/c1-12-7-16(18(19,20)21)15(8-22)17(24-12)26-11-13-9-23-25(10-13)14-5-3-2-4-6-14/h2-7,9-10H,11H2,1H3
InChIKeyCYPQKCQQLFZUAJ-UHFFFAOYSA-N
MW374.39 g/mol
LogP4.76
Rot. Bonds4

About 6-methyl-2-[(1-phenylpyrazol-4-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile

6-methyl-2-[(1-phenylpyrazol-4-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 112806512) has the molecular formula C18H13F3N4S and a molecular weight of 374.39 g/mol. Its IUPAC name is 6-methyl-2-[(1-phenylpyrazol-4-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-[(1-phenylpyrazol-4-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID112806512
Molecular FormulaC18H13F3N4S
Molecular Weight374.39 g/mol
Exact Mass374.08
IUPAC Name6-methyl-2-[(1-phenylpyrazol-4-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCc2cnn(-c3ccccc3)c2)n1
InChIInChI=1S/C18H13F3N4S/c1-12-7-16(18(19,20)21)15(8-22)17(24-12)26-11-13-9-23-25(10-13)14-5-3-2-4-6-14/h2-7,9-10H,11H2,1H3
InChIKeyCYPQKCQQLFZUAJ-UHFFFAOYSA-N
XLogP4.76
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4547360
2-(2-bromoprop-2-enylsulfanyl)-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 52727902
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methyl-N-phenylacetamide
CID 78794708
N-benzhydryl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide
CID 41481217
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 46812431
2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 38022028
6-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 33301147
6-methyl-4-(trifluoromethyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile
CID 46517024
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 16559028
2-[(3-bromophenyl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4623496
6-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4096555
2-benzylsulfanyl-6-(4-butoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 3446927

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(1-phenylpyrazol-4-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-2-[(1-phenylpyrazol-4-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 112806512) is 6-methyl-2-[(1-phenylpyrazol-4-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-[(1-phenylpyrazol-4-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-2-[(1-phenylpyrazol-4-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1cc(C(F)(F)F)c(C#N)c(SCc2cnn(-c3ccccc3)c2)n1.
What is the InChIKey of 6-methyl-2-[(1-phenylpyrazol-4-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is CYPQKCQQLFZUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4S/c1-12-7-16(18(19,20)21)15(8-22)17(24-12)26-11-13-9-23-25(10-13)14-5-3-2-4-6-14/h2-7,9-10H,11H2,1H3.
What are the key properties of 6-methyl-2-[(1-phenylpyrazol-4-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-methyl-2-[(1-phenylpyrazol-4-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 374.39 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(1-phenylpyrazol-4-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 112806512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).