1-[5-(difluoromethyl)-1-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-fluoroprop-2-en-1-one

C11H12F3N3O — CID 167982328

IUPAC1-[5-(difluoromethyl)-1-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1c2cnn(C)c2CCC1C(F)F
InChIInChI=1S/C11H12F3N3O/c1-6(12)11(18)17-8(10(13)14)4-3-7-9(17)5-15-16(7)2/h5,8,10H,1,3-4H2,2H3
InChIKeyXQKMGHMIFMEQGI-UHFFFAOYSA-N
MW259.23 g/mol
LogP1.82
Rot. Bonds2

About 1-[5-(difluoromethyl)-1-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-fluoroprop-2-en-1-one

1-[5-(difluoromethyl)-1-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-fluoroprop-2-en-1-one (PubChem CID 167982328) has the molecular formula C11H12F3N3O and a molecular weight of 259.23 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-1-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-fluoroprop-2-en-1-one
PubChem CID167982328
Molecular FormulaC11H12F3N3O
Molecular Weight259.23 g/mol
Exact Mass259.09
IUPAC Name1-[5-(difluoromethyl)-1-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1c2cnn(C)c2CCC1C(F)F
InChIInChI=1S/C11H12F3N3O/c1-6(12)11(18)17-8(10(13)14)4-3-7-9(17)5-15-16(7)2/h5,8,10H,1,3-4H2,2H3
InChIKeyXQKMGHMIFMEQGI-UHFFFAOYSA-N
XLogP1.82
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[5-(difluoromethyl)-1-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-fluoroprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-((2S,5R)-4-(1-(1-(2,2-difluoroethyl)-1H-pyrazol-5-yl)ethyl)-2,5-diethylpiperazin-1-yl)-4-methyl-2,4-dihydro-5H-pyrazolo[4,3-b]pyridin-5-one
CID 172637045
4-fluoro-N,N-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-amine
CID 146613142
4,4-difluoro-N,N-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-amine
CID 146617417
1-[1-(1-fluoroethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-(2-methylhydrazinyl)ethanone
CID 147392310
5,5-difluoro-6,7-dihydro-4H-pyrazolo[1,5-a]pyridin-3-amine
CID 155456896
2-fluoro-1-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one
CID 169135666
2-fluoro-1-(2,4,6-trimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one
CID 176701910
2-fluoro-1-(2,4,7-trimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one
CID 176702095
1-(2-ethyl-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one
CID 176702307
1-(2-ethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one
CID 176702787
2-fluoro-1-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one
CID 178674896
2-fluoro-1-(7-methyl-2-propyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one
CID 178682109

Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-1-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[5-(difluoromethyl)-1-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-fluoroprop-2-en-1-one (CID 167982328) is 1-[5-(difluoromethyl)-1-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[5-(difluoromethyl)-1-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[5-(difluoromethyl)-1-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1c2cnn(C)c2CCC1C(F)F.
What is the InChIKey of 1-[5-(difluoromethyl)-1-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is XQKMGHMIFMEQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O/c1-6(12)11(18)17-8(10(13)14)4-3-7-9(17)5-15-16(7)2/h5,8,10H,1,3-4H2,2H3.
What are the key properties of 1-[5-(difluoromethyl)-1-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-fluoroprop-2-en-1-one?
1-[5-(difluoromethyl)-1-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 259.23 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-1-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 167982328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).