4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione;4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one

C24H20F6N6OS — CID 123490569

IUPAC4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione;4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one
SMILESFC(F)(F)CCC(=S)c1cnn(-c2cccnc2)c1.O=C(CCC(F)(F)F)c1cnn(-c2cccnc2)c1
InChIInChI=1S/C12H10F3N3O.C12H10F3N3S/c2*13-12(14,15)4-3-11(19)9-6-17-18(8-9)10-2-1-5-16-7-10/h2*1-2,5-8H,3-4H2
InChIKeyHOBGOBGKIZJODW-UHFFFAOYSA-N
MW554.52 g/mol
LogP6.12
Rot. Bonds8

About 4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione;4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one

4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione;4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one (PubChem CID 123490569) has the molecular formula C24H20F6N6OS and a molecular weight of 554.52 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione;4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione;4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one
PubChem CID123490569
Molecular FormulaC24H20F6N6OS
Molecular Weight554.52 g/mol
Exact Mass554.13
IUPAC Name4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione;4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one
SMILESFC(F)(F)CCC(=S)c1cnn(-c2cccnc2)c1.O=C(CCC(F)(F)F)c1cnn(-c2cccnc2)c1
InChIInChI=1S/C12H10F3N3O.C12H10F3N3S/c2*13-12(14,15)4-3-11(19)9-6-17-18(8-9)10-2-1-5-16-7-10/h2*1-2,5-8H,3-4H2
InChIKeyHOBGOBGKIZJODW-UHFFFAOYSA-N
XLogP6.12
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.52
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione;4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one with MolForge

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Related Compounds

1-(pyrazolo[1,5-a]pyridin-4-yl)-5-(trifluoromethyl)-N-(2-(trifluoromethyl)pyridin-4-yl)-1H-pyrazole-4-carboxamide
CID 134609852
1-(7-methylpyrazolo[1,5-a]pyridin-4-yl)-5-(trifluoromethyl)-N-(2-(trifluoromethyl)pyridin-4-yl)-1H-pyrazole-4-carboxamide
CID 134610055
3-[2-(2-Fluorophenyl)pyrazol-3-yl]-1-[5-(trifluoromethyl)pyridin-3-yl]pyridazin-4-one
CID 46872030
4,4,4-Trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one
CID 58270511
4,4,4-Trifluoro-1-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)butan-1-one
CID 58270521
N-ethyl-1-methyl-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 69260152
N,1-dimethyl-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 89533603
N-ethyl-N-[1-(5-fluoropyridin-3-yl)-3-methylpyrazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 90359822
N-ethyl-N-[1-(5-fluoropyridin-3-yl)-3-methylpyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 90359824
5-methyl-1-(7-methylpyrazolo[1,5-a]pyridin-4-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 135132360
1-[3,5-Dimethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazol-1-yl]-3-(5-pyrazin-2-yl-2-pyridinyl)propan-2-one
CID 160050925
3-Methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine
CID 161373488

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione;4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione;4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one (CID 123490569) is 4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione;4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione;4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione;4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one is FC(F)(F)CCC(=S)c1cnn(-c2cccnc2)c1.O=C(CCC(F)(F)F)c1cnn(-c2cccnc2)c1.
What is the InChIKey of 4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione;4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one?
The InChIKey is HOBGOBGKIZJODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O.C12H10F3N3S/c2*13-12(14,15)4-3-11(19)9-6-17-18(8-9)10-2-1-5-16-7-10/h2*1-2,5-8H,3-4H2.
What are the key properties of 4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione;4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one?
4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione;4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one has a molecular weight of 554.52 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione;4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one is sourced from PubChem (CID 123490569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).