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

C15H14F3N3OS — CID 2745227

IUPACcyclopropyl-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone
SMILESCc1nn(C(=O)C2CC2)c(C)c1Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H14F3N3OS/c1-8-13(9(2)21(20-8)14(22)10-3-4-10)23-12-6-5-11(7-19-12)15(16,17)18/h5-7,10H,3-4H2,1-2H3
InChIKeyKIPURUSAJBRYIB-UHFFFAOYSA-N
MW341.36 g/mol
LogP4.12
Rot. Bonds3

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

cyclopropyl-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone (PubChem CID 2745227) has the molecular formula C15H14F3N3OS and a molecular weight of 341.36 g/mol. Its IUPAC name is cyclopropyl-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone
PubChem CID2745227
Molecular FormulaC15H14F3N3OS
Molecular Weight341.36 g/mol
Exact Mass341.08
IUPAC Namecyclopropyl-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone
SMILESCc1nn(C(=O)C2CC2)c(C)c1Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H14F3N3OS/c1-8-13(9(2)21(20-8)14(22)10-3-4-10)23-12-6-5-11(7-19-12)15(16,17)18/h5-7,10H,3-4H2,1-2H3
InChIKeyKIPURUSAJBRYIB-UHFFFAOYSA-N
XLogP4.12
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone?
The IUPAC name of cyclopropyl-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone (CID 2745227) is cyclopropyl-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone?
The canonical SMILES for cyclopropyl-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone is Cc1nn(C(=O)C2CC2)c(C)c1Sc1ccc(C(F)(F)F)cn1.
What is the InChIKey of cyclopropyl-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone?
The InChIKey is KIPURUSAJBRYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3OS/c1-8-13(9(2)21(20-8)14(22)10-3-4-10)23-12-6-5-11(7-19-12)15(16,17)18/h5-7,10H,3-4H2,1-2H3.
What are the key properties of cyclopropyl-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone?
cyclopropyl-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone has a molecular weight of 341.36 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone is sourced from PubChem (CID 2745227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).