4,4,4-trifluoro-1-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)butan-1-one

C13H12F3N3O — CID 58270521

IUPAC4,4,4-trifluoro-1-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)butan-1-one
SMILESCc1nn(-c2cccnc2)cc1C(=O)CCC(F)(F)F
InChIInChI=1S/C13H12F3N3O/c1-9-11(12(20)4-5-13(14,15)16)8-19(18-9)10-3-2-6-17-7-10/h2-3,6-8H,4-5H2,1H3
InChIKeyHPCQCOHJRJDWTM-UHFFFAOYSA-N
MW283.25 g/mol
LogP3.10
Rot. Bonds4

About 4,4,4-trifluoro-1-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)butan-1-one

4,4,4-trifluoro-1-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)butan-1-one (PubChem CID 58270521) has the molecular formula C13H12F3N3O and a molecular weight of 283.25 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)butan-1-one
PubChem CID58270521
Molecular FormulaC13H12F3N3O
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name4,4,4-trifluoro-1-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)butan-1-one
SMILESCc1nn(-c2cccnc2)cc1C(=O)CCC(F)(F)F
InChIInChI=1S/C13H12F3N3O/c1-9-11(12(20)4-5-13(14,15)16)8-19(18-9)10-3-2-6-17-7-10/h2-3,6-8H,4-5H2,1H3
InChIKeyHPCQCOHJRJDWTM-UHFFFAOYSA-N
XLogP3.10
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ibudilast
CID 3671
1-Phenyl-3-(pyridin-3-yl)-1H-pyrazole-4-carbaldehyde
CID 877232
1-phenyl-3-(pyridin-4-yl)-1H-pyrazole-4-carbaldehyde
CID 877236
1-(5-Methyl-1-phenyl-1H-pyrazol-4-yl)ethan-1-one
CID 80207
Pyrazole, 3,5-dimethyl-1-nicotinoyl-
CID 205203
KC 764
CID 146826
1-phenyl-3-(pyridin-3-yl)-1H-pyrazole-4-carboxamide
CID 883433
3-[(3,4,5-trimethyl-1H-pyrazol-1-yl)carbonyl]pyridine
CID 3238427
1-methyl-4-(pyridin-4-ylmethylamino)-N-(3-(trifluoromethyl)phenyl)-1H-pyrazole-5-carboxamide
CID 44439464
1-methyl-4-(pyridin-4-ylmethylamino)-N-(4-(trifluoromethyl)phenyl)-1H-pyrazole-5-carboxamide
CID 44439465
5-amino-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-3-carboxamide
CID 44589038
2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
CID 155557029

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)butan-1-one (CID 58270521) is 4,4,4-trifluoro-1-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)butan-1-one is Cc1nn(-c2cccnc2)cc1C(=O)CCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)butan-1-one?
The InChIKey is HPCQCOHJRJDWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O/c1-9-11(12(20)4-5-13(14,15)16)8-19(18-9)10-3-2-6-17-7-10/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)butan-1-one?
4,4,4-trifluoro-1-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)butan-1-one has a molecular weight of 283.25 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)butan-1-one is sourced from PubChem (CID 58270521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).