2-fluoro-6-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile

C22H16FN5O — CID 135355538

IUPAC2-fluoro-6-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(F)c3C#N)c2)cn1
InChIInChI=1S/C22H16FN5O/c1-14-6-7-15(10-25-14)17-8-22(29)27(2)13-19(17)16-11-26-28(12-16)21-5-3-4-20(23)18(21)9-24/h3-8,10-13H,1-2H3
InChIKeyUXSZQFWQBIZLLP-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.62
Rot. Bonds3

About 2-fluoro-6-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile

2-fluoro-6-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355538) has the molecular formula C22H16FN5O and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-fluoro-6-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355538
Molecular FormulaC22H16FN5O
Molecular Weight385.40 g/mol
Exact Mass385.13
IUPAC Name2-fluoro-6-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(F)c3C#N)c2)cn1
InChIInChI=1S/C22H16FN5O/c1-14-6-7-15(10-25-14)17-8-22(29)27(2)13-19(17)16-11-26-28(12-16)21-5-3-4-20(23)18(21)9-24/h3-8,10-13H,1-2H3
InChIKeyUXSZQFWQBIZLLP-UHFFFAOYSA-N
XLogP3.62
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

FR-194921
CID 9821511
3-(4-Pyridin-2-yl-pyrazol-1-yl)-benzonitrile
CID 9881352
6-Cyano-2-(4-fluorophenyl)-3-(4-pyridinyl)pyrazolo[1,5-a]pyridine
CID 9922847
2-chloranyl-4-[[4-(1-methylpyrazol-4-yl)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile
CID 162368330
1-(4-(3-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)ethanone
CID 22262550
1-(4-fluoro-3-methylphenyl)-9-(1-methyl-1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51350918
1-(3,4-difluorophenyl)-9-(1-methyl-1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51351035
1-(4-fluoro-2-(trifluoromethyl)phenyl)-9-(1-methyl-1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51351158
6-(3-Fluorophenyl)-2-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]pyridazin-3-one
CID 168271869
6-(4-Fluorophenyl)-2-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]pyridazin-3-one
CID 168278296
6-(2-Fluorophenyl)-2-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]pyridazin-3-one
CID 168283386
2-[2-[3-(1-Methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 168292729

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355538) is 2-fluoro-6-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is Cc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(F)c3C#N)c2)cn1.
What is the InChIKey of 2-fluoro-6-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is UXSZQFWQBIZLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O/c1-14-6-7-15(10-25-14)17-8-22(29)27(2)13-19(17)16-11-26-28(12-16)21-5-3-4-20(23)18(21)9-24/h3-8,10-13H,1-2H3.
What are the key properties of 2-fluoro-6-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-fluoro-6-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 385.40 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-[1-methyl-4-(6-methyl-3-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).