1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]imidazole-4-carbonitrile

C16H12FN5O — CID 164719271

IUPAC1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]imidazole-4-carbonitrile
SMILESCC(=O)c1cc(F)ccc1-n1nccc1Cn1cnc(C#N)c1
InChIInChI=1S/C16H12FN5O/c1-11(23)15-6-12(17)2-3-16(15)22-14(4-5-20-22)9-21-8-13(7-18)19-10-21/h2-6,8,10H,9H2,1H3
InChIKeyTZPUYOBZRAKYOC-UHFFFAOYSA-N
MW309.30 g/mol
LogP2.33
Rot. Bonds4

About 1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]imidazole-4-carbonitrile

1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]imidazole-4-carbonitrile (PubChem CID 164719271) has the molecular formula C16H12FN5O and a molecular weight of 309.30 g/mol. Its IUPAC name is 1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]imidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]imidazole-4-carbonitrile
PubChem CID164719271
Molecular FormulaC16H12FN5O
Molecular Weight309.30 g/mol
Exact Mass309.10
IUPAC Name1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]imidazole-4-carbonitrile
SMILESCC(=O)c1cc(F)ccc1-n1nccc1Cn1cnc(C#N)c1
InChIInChI=1S/C16H12FN5O/c1-11(23)15-6-12(17)2-3-16(15)22-14(4-5-20-22)9-21-8-13(7-18)19-10-21/h2-6,8,10H,9H2,1H3
InChIKeyTZPUYOBZRAKYOC-UHFFFAOYSA-N
XLogP2.33
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 24964574
Cyclopropyl(2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl)methanone
CID 45486833
3-(4-fluorophenyl)-N-[3-(1-imidazolyl)propyl]-1-phenyl-4-pyrazolecarboxamide
CID 2999040
[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 122180337
[(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 122180338
[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 122180339
[2-(4,6-Dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 52917537
2-(4,6-Dimethylpyrimidin-2-yl)-5-{[3-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}octahydropyrrolo[3,4-c]pyrrole
CID 52917967
[2-(4-Methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 67116225
[2-(5-Fluoro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
CID 67116373
(3-Fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)(5-(4,5,6-trimethylpyrimidin-2-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)methanone
CID 67116413
[2-(5-Fluoro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 67116623

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]imidazole-4-carbonitrile?
The IUPAC name of 1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]imidazole-4-carbonitrile (CID 164719271) is 1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]imidazole-4-carbonitrile.
What is the SMILES notation for 1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]imidazole-4-carbonitrile?
The canonical SMILES for 1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]imidazole-4-carbonitrile is CC(=O)c1cc(F)ccc1-n1nccc1Cn1cnc(C#N)c1.
What is the InChIKey of 1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]imidazole-4-carbonitrile?
The InChIKey is TZPUYOBZRAKYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O/c1-11(23)15-6-12(17)2-3-16(15)22-14(4-5-20-22)9-21-8-13(7-18)19-10-21/h2-6,8,10H,9H2,1H3.
What are the key properties of 1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]imidazole-4-carbonitrile?
1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]imidazole-4-carbonitrile has a molecular weight of 309.30 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]imidazole-4-carbonitrile is sourced from PubChem (CID 164719271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).