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

C18H18F3N5OS — CID 2745230

IUPAC[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
SMILESCCn1nc(C)cc1C(=O)n1nc(C)c(Sc2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C18H18F3N5OS/c1-5-25-14(8-10(2)23-25)17(27)26-12(4)16(11(3)24-26)28-15-7-6-13(9-22-15)18(19,20)21/h6-9H,5H2,1-4H3
InChIKeyAKVQPPICAVEXER-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.28
Rot. Bonds4

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

[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone (PubChem CID 2745230) has the molecular formula C18H18F3N5OS and a molecular weight of 409.44 g/mol. Its IUPAC name is [3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
PubChem CID2745230
Molecular FormulaC18H18F3N5OS
Molecular Weight409.44 g/mol
Exact Mass409.12
IUPAC Name[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
SMILESCCn1nc(C)cc1C(=O)n1nc(C)c(Sc2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C18H18F3N5OS/c1-5-25-14(8-10(2)23-25)17(27)26-12(4)16(11(3)24-26)28-15-7-6-13(9-22-15)18(19,20)21/h6-9H,5H2,1-4H3
InChIKeyAKVQPPICAVEXER-UHFFFAOYSA-N
XLogP4.28
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The IUPAC name of [3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone (CID 2745230) is [3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The canonical SMILES for [3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone is CCn1nc(C)cc1C(=O)n1nc(C)c(Sc2ccc(C(F)(F)F)cn2)c1C.
What is the InChIKey of [3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The InChIKey is AKVQPPICAVEXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5OS/c1-5-25-14(8-10(2)23-25)17(27)26-12(4)16(11(3)24-26)28-15-7-6-13(9-22-15)18(19,20)21/h6-9H,5H2,1-4H3.
What are the key properties of [3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone has a molecular weight of 409.44 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 2745230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).