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

C46H55F2IN8O2 — CID 165063235

About 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

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 (PubChem CID 165063235) has the molecular formula C46H55F2IN8O2 and a molecular weight of 916.90 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 165063235
• Molecular Formula: C46H55F2IN8O2
• Molecular Weight: 916.90 g/mol
• Exact Mass: 916.35
• IUPAC Name: 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
• SMILES: C=COCCCC.CC(=O)c1cc(F)ccc1-n1nc(C)cc1Cc1cn(CC2CC2)nc1C.Cc1cc(Cc2cn(CC3CC3)nc2C)n(-c2ccc(F)cc2I)n1
• InChI: InChI=1S/C21H23FN4O.C19H20FIN4.C6H12O/c1-13-8-19(9-17-12-25(24-14(17)2)11-16-4-5-16)26(23-13)21-7-6-18(22)10-20(21)15(3)27;1-12-7-17(25(22-12)19-6-5-16(20)9-18(19)21)8-15-11-24(23-13(15)2)10-14-3-4-14;1-3-5-6-7-4-2/h6-8,10,12,16H,4-5,9,11H2,1-3H3;5-7,9,11,14H,3-4,8,10H2,1-2H3;4H,2-3,5-6H2,1H3
• InChIKey: RNXWRJHISBCEFP-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.90
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=COCCCC.CC(=O)c1cc(F)ccc1-n1nc(C)cc1Cc1cn(CC2CC2)nc1C.Cc1cc(Cc2cn(CC3CC3)nc2C)n(-c2ccc(F)cc2I)n1.

What is the InChIKey of 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?

The InChIKey is RNXWRJHISBCEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O.C19H20FIN4.C6H12O/c1-13-8-19(9-17-12-25(24-14(17)2)11-16-4-5-16)26(23-13)21-7-6-18(22)10-20(21)15(3)27;1-12-7-17(25(22-12)19-6-5-16(20)9-18(19)21)8-15-11-24(23-13(15)2)10-14-3-4-14;1-3-5-6-7-4-2/h6-8,10,12,16H,4-5,9,11H2,1-3H3;5-7,9,11,14H,3-4,8,10H2,1-2H3;4H,2-3,5-6H2,1H3.

What are the key properties of 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?

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 has a molecular weight of 916.90 g/mol, XLogP of 10.40, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 165063235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).