1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;tributyl(1-ethoxyethenyl)stannane

C48H59F2IN10O2Sn — CID 165084311

IUPAC1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;tributyl(1-ethoxyethenyl)stannane
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1cc(F)ccc1-n1nc(C)cc1Cn1cnc(C#N)c1.Cc1cc(Cn2cnc(C#N)c2)n(-c2ccc(F)cc2I)n1
InChIInChI=1S/C17H14FN5O.C15H11FIN5.C4H7O.3C4H9.Sn/c1-11-5-15(9-22-8-14(7-19)20-10-22)23(21-11)17-4-3-13(18)6-16(17)12(2)24;1-10-4-13(8-21-7-12(6-18)19-9-21)22(20-10)15-3-2-11(16)5-14(15)17;1-3-5-4-2;3*1-3-4-2;/h3-6,8,10H,9H2,1-2H3;2-5,7,9H,8H2,1H3;1,4H2,2H3;3*1,3-4H2,2H3;
InChIKeyVQBABPFDQCDWPP-UHFFFAOYSA-N
MW1091.68 g/mol
LogP11.60
Rot. Bonds19

About 1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;tributyl(1-ethoxyethenyl)stannane

1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;tributyl(1-ethoxyethenyl)stannane (PubChem CID 165084311) has the molecular formula C48H59F2IN10O2Sn and a molecular weight of 1091.68 g/mol. Its IUPAC name is 1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;tributyl(1-ethoxyethenyl)stannane.

Molecular Properties

Compound Name1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;tributyl(1-ethoxyethenyl)stannane
PubChem CID165084311
Molecular FormulaC48H59F2IN10O2Sn
Molecular Weight1091.68 g/mol
Exact Mass1092.29
IUPAC Name1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;tributyl(1-ethoxyethenyl)stannane
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1cc(F)ccc1-n1nc(C)cc1Cn1cnc(C#N)c1.Cc1cc(Cn2cnc(C#N)c2)n(-c2ccc(F)cc2I)n1
InChIInChI=1S/C17H14FN5O.C15H11FIN5.C4H7O.3C4H9.Sn/c1-11-5-15(9-22-8-14(7-19)20-10-22)23(21-11)17-4-3-13(18)6-16(17)12(2)24;1-10-4-13(8-21-7-12(6-18)19-9-21)22(20-10)15-3-2-11(16)5-14(15)17;1-3-5-4-2;3*1-3-4-2;/h3-6,8,10H,9H2,1-2H3;2-5,7,9H,8H2,1H3;1,4H2,2H3;3*1,3-4H2,2H3;
InChIKeyVQBABPFDQCDWPP-UHFFFAOYSA-N
XLogP11.60
TPSA145.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.68
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(2-Acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]imidazole-4-carbonitrile
CID 164719271
1-[[2-(2-Acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile
CID 164719394
1-[(5-Bromo-1-ethylpyrazol-4-yl)methyl]-2-(4-fluoro-2-iodophenyl)-4-methylimidazole;1-[2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-yl]-5-fluorophenyl]ethanone;tributyl(1-ethoxyethenyl)stannane
CID 164947019
5-Bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole;1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone;tributyl(1-ethoxyethenyl)stannane
CID 164976893
1-[[2-(2-Acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile;1-[[2-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile;tributyl(1-ethoxyethenyl)stannane
CID 164992751
1-[[2-(2-Acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile
CID 165017109
1-[[2-(2-Acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]imidazole-4-carbonitrile;tributyl(1-ethoxyethenyl)stannane
CID 165020930
1-[[2-(2-Acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methyl]imidazole-4-carbonitrile
CID 165056383

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;tributyl(1-ethoxyethenyl)stannane?
The IUPAC name of 1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;tributyl(1-ethoxyethenyl)stannane (CID 165084311) is 1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;tributyl(1-ethoxyethenyl)stannane.
What is the SMILES notation for 1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;tributyl(1-ethoxyethenyl)stannane?
The canonical SMILES for 1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;tributyl(1-ethoxyethenyl)stannane is C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1cc(F)ccc1-n1nc(C)cc1Cn1cnc(C#N)c1.Cc1cc(Cn2cnc(C#N)c2)n(-c2ccc(F)cc2I)n1.
What is the InChIKey of 1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;tributyl(1-ethoxyethenyl)stannane?
The InChIKey is VQBABPFDQCDWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O.C15H11FIN5.C4H7O.3C4H9.Sn/c1-11-5-15(9-22-8-14(7-19)20-10-22)23(21-11)17-4-3-13(18)6-16(17)12(2)24;1-10-4-13(8-21-7-12(6-18)19-9-21)22(20-10)15-3-2-11(16)5-14(15)17;1-3-5-4-2;3*1-3-4-2;/h3-6,8,10H,9H2,1-2H3;2-5,7,9H,8H2,1H3;1,4H2,2H3;3*1,3-4H2,2H3;.
What are the key properties of 1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;tributyl(1-ethoxyethenyl)stannane?
1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;tributyl(1-ethoxyethenyl)stannane has a molecular weight of 1091.68 g/mol, XLogP of 11.60, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;tributyl(1-ethoxyethenyl)stannane is sourced from PubChem (CID 165084311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).