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

C46H55F2IN10O2Sn — CID 164992751

IUPAC1-[[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
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1cc(F)ccc1-n1nccc1Cn1cc(C#N)cn1.N#Cc1cnn(Cc2ccnn2-c2ccc(F)cc2I)c1
InChIInChI=1S/C16H12FN5O.C14H9FIN5.C4H7O.3C4H9.Sn/c1-11(23)15-6-13(17)2-3-16(15)22-14(4-5-19-22)10-21-9-12(7-18)8-20-21;15-11-1-2-14(13(16)5-11)21-12(3-4-18-21)9-20-8-10(6-17)7-19-20;1-3-5-4-2;3*1-3-4-2;/h2-6,8-9H,10H2,1H3;1-5,7-8H,9H2;1,4H2,2H3;3*1,3-4H2,2H3;
InChIKeyHCEOXKUHPAWSHP-UHFFFAOYSA-N
MW1063.62 g/mol
LogP10.99
Rot. Bonds19

About 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

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 (PubChem CID 164992751) has the molecular formula C46H55F2IN10O2Sn and a molecular weight of 1063.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID164992751
Molecular FormulaC46H55F2IN10O2Sn
Molecular Weight1063.62 g/mol
Exact Mass1064.25
IUPAC Name1-[[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
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1cc(F)ccc1-n1nccc1Cn1cc(C#N)cn1.N#Cc1cnn(Cc2ccnn2-c2ccc(F)cc2I)c1
InChIInChI=1S/C16H12FN5O.C14H9FIN5.C4H7O.3C4H9.Sn/c1-11(23)15-6-13(17)2-3-16(15)22-14(4-5-19-22)10-21-9-12(7-18)8-20-21;15-11-1-2-14(13(16)5-11)21-12(3-4-18-21)9-20-8-10(6-17)7-19-20;1-3-5-4-2;3*1-3-4-2;/h2-6,8-9H,10H2,1H3;1-5,7-8H,9H2;1,4H2,2H3;3*1,3-4H2,2H3;
InChIKeyHCEOXKUHPAWSHP-UHFFFAOYSA-N
XLogP10.99
TPSA145.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.62
LogP ≤ 510.99
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]pyrazole-4-carbonitrile
CID 164718711
1-[2-[5-[[1-(2,2-Difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone
CID 164988833
5-[[1-(2,2-Difluoroethyl)pyrazol-4-yl]methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazole;1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone
CID 165041185
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]pyrazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methyl]pyrazole-4-carbonitrile
CID 165058896
3-Chloro-1-ethyl-4-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]pyrazole;1-[2-[5-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanone;1-ethenoxybutane
CID 165060865
1-(Cyclopropylmethyl)-4-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]-3-methylpyrazole;1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanone;1-ethenoxybutane
CID 165063235
1-(2-Acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-4-carbonitrile
CID 165077278
5-[(5-Bromo-1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)triazole;1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]triazol-1-yl]-5-fluorophenyl]ethanone;tributyl(1-ethoxyethenyl)stannane
CID 165079187
5-[[1-(Cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(4-fluoro-2-iodophenyl)-3-methylpyrazole;1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanone;tributyl(1-ethoxyethenyl)stannane
CID 165080859
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1cc(F)ccc1-n1nccc1Cn1cc(C#N)cn1.N#Cc1cnn(Cc2ccnn2-c2ccc(F)cc2I)c1.
What is the InChIKey of 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?
The InChIKey is HCEOXKUHPAWSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O.C14H9FIN5.C4H7O.3C4H9.Sn/c1-11(23)15-6-13(17)2-3-16(15)22-14(4-5-19-22)10-21-9-12(7-18)8-20-21;15-11-1-2-14(13(16)5-11)21-12(3-4-18-21)9-20-8-10(6-17)7-19-20;1-3-5-4-2;3*1-3-4-2;/h2-6,8-9H,10H2,1H3;1-5,7-8H,9H2;1,4H2,2H3;3*1,3-4H2,2H3;.
What are the key properties of 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?
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 has a molecular weight of 1063.62 g/mol, XLogP of 10.99, 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)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile;1-[[2-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile;tributyl(1-ethoxyethenyl)stannane is sourced from PubChem (CID 164992751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).