2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-propyl-1H-pyrazole-3-thione

C12H11ClF3N3S — CID 62410027

IUPAC2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-propyl-1H-pyrazole-3-thione
SMILESCCCc1cc(=S)n(-c2ncc(C(F)(F)F)cc2Cl)[nH]1
InChIInChI=1S/C12H11ClF3N3S/c1-2-3-8-5-10(20)19(18-8)11-9(13)4-7(6-17-11)12(14,15)16/h4-6,18H,2-3H2,1H3
InChIKeyKTDKHVFEKQOADY-UHFFFAOYSA-N
MW321.76 g/mol
LogP4.55
Rot. Bonds3

About 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-propyl-1H-pyrazole-3-thione

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-propyl-1H-pyrazole-3-thione (PubChem CID 62410027) has the molecular formula C12H11ClF3N3S and a molecular weight of 321.76 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-propyl-1H-pyrazole-3-thione.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-propyl-1H-pyrazole-3-thione
PubChem CID62410027
Molecular FormulaC12H11ClF3N3S
Molecular Weight321.76 g/mol
Exact Mass321.03
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-propyl-1H-pyrazole-3-thione
SMILESCCCc1cc(=S)n(-c2ncc(C(F)(F)F)cc2Cl)[nH]1
InChIInChI=1S/C12H11ClF3N3S/c1-2-3-8-5-10(20)19(18-8)11-9(13)4-7(6-17-11)12(14,15)16/h4-6,18H,2-3H2,1H3
InChIKeyKTDKHVFEKQOADY-UHFFFAOYSA-N
XLogP4.55
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-butyl-3-chloro-5-(trifluoromethyl)pyridine
CID 68842183
3-chloro-2-pyrazol-1-yl-5-(trifluoromethyl)pyridine
CID 1478737
5-propyl-2-pyridin-4-yl-1H-pyrazole-3-thione
CID 62410790
5-(methoxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-3-thione
CID 62408882
3-chloro-2-(5-methylpyrazol-1-yl)-5-(trifluoromethyl)pyridine
CID 54945268
3-chloro-2-(3-chloropyrrol-1-yl)-5-(trifluoromethyl)pyridine
CID 54246481
3-chloro-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)pyridine
CID 61237757
3-chloro-2-ethoxy-5-(trifluoromethyl)pyridine
CID 71058681
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-propylsulfonylpiperazine
CID 55353279
4-[(4-tert-butylphenyl)methoxyiminomethyl]-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-1H-pyrazol-3-one
CID 3288973
(3aS,6aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43599203
3-ethyl-2-propyl-5-(trifluoromethyl)pyridine
CID 144510564

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-propyl-1H-pyrazole-3-thione?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-propyl-1H-pyrazole-3-thione (CID 62410027) is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-propyl-1H-pyrazole-3-thione.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-propyl-1H-pyrazole-3-thione?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-propyl-1H-pyrazole-3-thione is CCCc1cc(=S)n(-c2ncc(C(F)(F)F)cc2Cl)[nH]1.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-propyl-1H-pyrazole-3-thione?
The InChIKey is KTDKHVFEKQOADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N3S/c1-2-3-8-5-10(20)19(18-8)11-9(13)4-7(6-17-11)12(14,15)16/h4-6,18H,2-3H2,1H3.
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-propyl-1H-pyrazole-3-thione?
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-propyl-1H-pyrazole-3-thione has a molecular weight of 321.76 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-propyl-1H-pyrazole-3-thione is sourced from PubChem (CID 62410027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).