[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(4-methylphenyl)methanone

C19H16F3N3OS — CID 2745228

IUPAC[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)n2nc(C)c(Sc3ccc(C(F)(F)F)cn3)c2C)cc1
InChIInChI=1S/C19H16F3N3OS/c1-11-4-6-14(7-5-11)18(26)25-13(3)17(12(2)24-25)27-16-9-8-15(10-23-16)19(20,21)22/h4-10H,1-3H3
InChIKeyXPPNRZWUKWTSBX-UHFFFAOYSA-N
MW391.42 g/mol
LogP5.06
Rot. Bonds3

About [3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(4-methylphenyl)methanone

[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(4-methylphenyl)methanone (PubChem CID 2745228) has the molecular formula C19H16F3N3OS and a molecular weight of 391.42 g/mol. Its IUPAC name is [3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(4-methylphenyl)methanone
PubChem CID2745228
Molecular FormulaC19H16F3N3OS
Molecular Weight391.42 g/mol
Exact Mass391.10
IUPAC Name[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)n2nc(C)c(Sc3ccc(C(F)(F)F)cn3)c2C)cc1
InChIInChI=1S/C19H16F3N3OS/c1-11-4-6-14(7-5-11)18(26)25-13(3)17(12(2)24-25)27-16-9-8-15(10-23-16)19(20,21)22/h4-10H,1-3H3
InChIKeyXPPNRZWUKWTSBX-UHFFFAOYSA-N
XLogP5.06
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.42
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone
CID 2745241
S-[5-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenecarbothioate
CID 2744390
ethyl 1,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 2821417
[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 2745037
1-(3-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 43802334
3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid
CID 62648414
6-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-4-carboxylic acid
CID 107555126
[2-(4-methylanilino)-2-oxoethyl] 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 102603701
1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 55574752
5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carboxylic acid
CID 115491188
5-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridin-3-amine
CID 66281341
1-(2-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 43802341

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(4-methylphenyl)methanone (CID 2745228) is [3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)n2nc(C)c(Sc3ccc(C(F)(F)F)cn3)c2C)cc1.
What is the InChIKey of [3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(4-methylphenyl)methanone?
The InChIKey is XPPNRZWUKWTSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3OS/c1-11-4-6-14(7-5-11)18(26)25-13(3)17(12(2)24-25)27-16-9-8-15(10-23-16)19(20,21)22/h4-10H,1-3H3.
What are the key properties of [3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(4-methylphenyl)methanone?
[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(4-methylphenyl)methanone has a molecular weight of 391.42 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 2745228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).