1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone

C17H14F3N3OS — CID 17399578

IUPAC1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESO=C(CSc1ccc(C(F)(F)F)cn1)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C17H14F3N3OS/c18-17(19,20)13-6-7-15(21-10-13)25-11-16(24)23-9-8-14(22-23)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2
InChIKeyNAGBCHLWEPZPSV-UHFFFAOYSA-N
MW365.38 g/mol
LogP3.83
Rot. Bonds4

About 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone

1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (PubChem CID 17399578) has the molecular formula C17H14F3N3OS and a molecular weight of 365.38 g/mol. Its IUPAC name is 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
PubChem CID17399578
Molecular FormulaC17H14F3N3OS
Molecular Weight365.38 g/mol
Exact Mass365.08
IUPAC Name1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESO=C(CSc1ccc(C(F)(F)F)cn1)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C17H14F3N3OS/c18-17(19,20)13-6-7-15(21-10-13)25-11-16(24)23-9-8-14(22-23)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2
InChIKeyNAGBCHLWEPZPSV-UHFFFAOYSA-N
XLogP3.83
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The IUPAC name of 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (CID 17399578) is 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.
What is the SMILES notation for 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The canonical SMILES for 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is O=C(CSc1ccc(C(F)(F)F)cn1)N1CCC(c2ccccc2)=N1.
What is the InChIKey of 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The InChIKey is NAGBCHLWEPZPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3OS/c18-17(19,20)13-6-7-15(21-10-13)25-11-16(24)23-9-8-14(22-23)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2.
What are the key properties of 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone has a molecular weight of 365.38 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is sourced from PubChem (CID 17399578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).