3,3,3-trifluoro-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)propan-1-one

C10H12F3N3O — CID 118491662

IUPAC3,3,3-trifluoro-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)propan-1-one
SMILESCc1[nH]nc2c1CCN(C(=O)CC(F)(F)F)C2
InChIInChI=1S/C10H12F3N3O/c1-6-7-2-3-16(5-8(7)15-14-6)9(17)4-10(11,12)13/h2-5H2,1H3,(H,14,15)
InChIKeyKHMQSNPLZCCLQD-UHFFFAOYSA-N
MW247.22 g/mol
LogP1.56
Rot. Bonds1

About 3,3,3-trifluoro-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)propan-1-one

3,3,3-trifluoro-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)propan-1-one (PubChem CID 118491662) has the molecular formula C10H12F3N3O and a molecular weight of 247.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)propan-1-one
PubChem CID118491662
Molecular FormulaC10H12F3N3O
Molecular Weight247.22 g/mol
Exact Mass247.09
IUPAC Name3,3,3-trifluoro-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)propan-1-one
SMILESCc1[nH]nc2c1CCN(C(=O)CC(F)(F)F)C2
InChIInChI=1S/C10H12F3N3O/c1-6-7-2-3-16(5-8(7)15-14-6)9(17)4-10(11,12)13/h2-5H2,1H3,(H,14,15)
InChIKeyKHMQSNPLZCCLQD-UHFFFAOYSA-N
XLogP1.56
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 56773879
3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine hydrochloride
CID 66970081
1-(4-Methylpiperidin-1-yl)-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 53593597
N-cyclohexyl-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propanamide
CID 53599146
3,3,3-Trifluoro-1-[3-(1-methyldithiiran-1-yl)-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]propan-1-one
CID 134224718
N-tert-butyl-3-[3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanamide
CID 72042931
1-(3-Methylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)ethanone
CID 134224694
1-(3-Butan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
CID 134224704
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,4-trifluorobutanamide
CID 77092657
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one
CID 97822331
N-[(1S)-1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,4-trifluorobutanamide
CID 99949285
N-[(4S)-2-methyl-4-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)pentan-2-yl]acetamide
CID 129610433

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)propan-1-one (CID 118491662) is 3,3,3-trifluoro-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)propan-1-one is Cc1[nH]nc2c1CCN(C(=O)CC(F)(F)F)C2.
What is the InChIKey of 3,3,3-trifluoro-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)propan-1-one?
The InChIKey is KHMQSNPLZCCLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O/c1-6-7-2-3-16(5-8(7)15-14-6)9(17)4-10(11,12)13/h2-5H2,1H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)propan-1-one?
3,3,3-trifluoro-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)propan-1-one has a molecular weight of 247.22 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)propan-1-one is sourced from PubChem (CID 118491662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).