ethane;1-[3-fluoro-5-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]pyrazol-1-yl]-2-pyridinyl]piperidin-4-one

C21H27FN4O — CID 178156897

IUPACethane;1-[3-fluoro-5-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]pyrazol-1-yl]-2-pyridinyl]piperidin-4-one
SMILESC=C(/C=C\C)c1nn(-c2cnc(N3CCC(=O)CC3)c(F)c2)cc1C.CC
InChIInChI=1S/C19H21FN4O.C2H6/c1-4-5-13(2)18-14(3)12-24(22-18)15-10-17(20)19(21-11-15)23-8-6-16(25)7-9-23;1-2/h4-5,10-12H,2,6-9H2,1,3H3;1-2H3/b5-4-;
InChIKeyRYGFGWUMMDRORL-MKWAYWHRSA-N
MW370.47 g/mol
LogP4.50
Rot. Bonds4

About ethane;1-[3-fluoro-5-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]pyrazol-1-yl]-2-pyridinyl]piperidin-4-one

ethane;1-[3-fluoro-5-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]pyrazol-1-yl]-2-pyridinyl]piperidin-4-one (PubChem CID 178156897) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is ethane;1-[3-fluoro-5-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]pyrazol-1-yl]-2-pyridinyl]piperidin-4-one.

Molecular Properties

Compound Nameethane;1-[3-fluoro-5-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]pyrazol-1-yl]-2-pyridinyl]piperidin-4-one
PubChem CID178156897
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Nameethane;1-[3-fluoro-5-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]pyrazol-1-yl]-2-pyridinyl]piperidin-4-one
SMILESC=C(/C=C\C)c1nn(-c2cnc(N3CCC(=O)CC3)c(F)c2)cc1C.CC
InChIInChI=1S/C19H21FN4O.C2H6/c1-4-5-13(2)18-14(3)12-24(22-18)15-10-17(20)19(21-11-15)23-8-6-16(25)7-9-23;1-2/h4-5,10-12H,2,6-9H2,1,3H3;1-2H3/b5-4-;
InChIKeyRYGFGWUMMDRORL-MKWAYWHRSA-N
XLogP4.50
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-one;ethane
CID 91001277
1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylate
CID 175894628
1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-4-carboxylic acid
CID 162444309
1-[6-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylic acid
CID 162444429
methyl 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 146526064
1-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)piperidin-4-one
CID 104730047
1-(6-methoxy-3-pyridinyl)piperidin-4-one
CID 22000279
ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate
CID 162444609
4-ethoxy-1-(3-fluoro-5-methyl-2-pyridinyl)-1,4λ5-azaphosphinane 4-oxide
CID 174275878
1-(3,5-difluoro-2-pyridinyl)piperidin-3-one
CID 112675461
1-(3,5-difluoro-2-pyridinyl)piperidine-4-carbaldehyde
CID 112676509
1-(3,5-difluoro-2-pyridinyl)piperidin-4-ol
CID 112676295

Frequently Asked Questions

What is the IUPAC name of ethane;1-[3-fluoro-5-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]pyrazol-1-yl]-2-pyridinyl]piperidin-4-one?
The IUPAC name of ethane;1-[3-fluoro-5-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]pyrazol-1-yl]-2-pyridinyl]piperidin-4-one (CID 178156897) is ethane;1-[3-fluoro-5-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]pyrazol-1-yl]-2-pyridinyl]piperidin-4-one.
What is the SMILES notation for ethane;1-[3-fluoro-5-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]pyrazol-1-yl]-2-pyridinyl]piperidin-4-one?
The canonical SMILES for ethane;1-[3-fluoro-5-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]pyrazol-1-yl]-2-pyridinyl]piperidin-4-one is C=C(/C=C\C)c1nn(-c2cnc(N3CCC(=O)CC3)c(F)c2)cc1C.CC.
What is the InChIKey of ethane;1-[3-fluoro-5-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]pyrazol-1-yl]-2-pyridinyl]piperidin-4-one?
The InChIKey is RYGFGWUMMDRORL-MKWAYWHRSA-N. The full InChI is InChI=1S/C19H21FN4O.C2H6/c1-4-5-13(2)18-14(3)12-24(22-18)15-10-17(20)19(21-11-15)23-8-6-16(25)7-9-23;1-2/h4-5,10-12H,2,6-9H2,1,3H3;1-2H3/b5-4-;.
What are the key properties of ethane;1-[3-fluoro-5-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]pyrazol-1-yl]-2-pyridinyl]piperidin-4-one?
ethane;1-[3-fluoro-5-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]pyrazol-1-yl]-2-pyridinyl]piperidin-4-one has a molecular weight of 370.47 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[3-fluoro-5-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]pyrazol-1-yl]-2-pyridinyl]piperidin-4-one is sourced from PubChem (CID 178156897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).