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

C12H18F3N3O — CID 144954934

IUPACethane;3,3,3-trifluoro-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
SMILESCC.Cc1[nH]nc2c1CN(C(=O)CC(F)(F)F)CC2
InChIInChI=1S/C10H12F3N3O.C2H6/c1-6-7-5-16(3-2-8(7)15-14-6)9(17)4-10(11,12)13;1-2/h2-5H2,1H3,(H,14,15);1-2H3
InChIKeyUUVGMNCUCURGPV-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.58
Rot. Bonds1

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

ethane;3,3,3-trifluoro-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one (PubChem CID 144954934) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is ethane;3,3,3-trifluoro-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Nameethane;3,3,3-trifluoro-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
PubChem CID144954934
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Nameethane;3,3,3-trifluoro-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
SMILESCC.Cc1[nH]nc2c1CN(C(=O)CC(F)(F)F)CC2
InChIInChI=1S/C10H12F3N3O.C2H6/c1-6-7-5-16(3-2-8(7)15-14-6)9(17)4-10(11,12)13;1-2/h2-5H2,1H3,(H,14,15);1-2H3
InChIKeyUUVGMNCUCURGPV-UHFFFAOYSA-N
XLogP2.58
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 49759218
tert-butyl 3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 56773879
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
N-tert-butyl-3-[3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanamide
CID 72042931
tert-butyl 3-(aminomethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 71305925
4-(3-isopropyl-1H-pyrazol-5-yl)-1-(3,3,3-trifluoropropanoyl)piperidine
CID 56718824
1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4,4-difluoropiperidine
CID 74239325
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,4-trifluorobutanamide
CID 77092657
N-[2-(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]urea (non-preferred name)
CID 91771576
1-Methyl-5-(3-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl)pyridin-2-one
CID 124204691
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 ethane;3,3,3-trifluoro-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one?
The IUPAC name of ethane;3,3,3-trifluoro-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one (CID 144954934) is ethane;3,3,3-trifluoro-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one.
What is the SMILES notation for ethane;3,3,3-trifluoro-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one?
The canonical SMILES for ethane;3,3,3-trifluoro-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one is CC.Cc1[nH]nc2c1CN(C(=O)CC(F)(F)F)CC2.
What is the InChIKey of ethane;3,3,3-trifluoro-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one?
The InChIKey is UUVGMNCUCURGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O.C2H6/c1-6-7-5-16(3-2-8(7)15-14-6)9(17)4-10(11,12)13;1-2/h2-5H2,1H3,(H,14,15);1-2H3.
What are the key properties of ethane;3,3,3-trifluoro-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one?
ethane;3,3,3-trifluoro-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one has a molecular weight of 277.29 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3,3,3-trifluoro-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 144954934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).