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

C40H45Cl2F2IN8O2 — CID 165060865

About 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

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 (PubChem CID 165060865) has the molecular formula C40H45Cl2F2IN8O2 and a molecular weight of 905.66 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 165060865
• Molecular Formula: C40H45Cl2F2IN8O2
• Molecular Weight: 905.66 g/mol
• Exact Mass: 904.21
• IUPAC Name: 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
• SMILES: C=COCCCC.CCn1cc(Cc2cc(C)nn2-c2ccc(F)cc2C(C)=O)c(Cl)n1.CCn1cc(Cc2cc(C)nn2-c2ccc(F)cc2I)c(Cl)n1
• InChI: InChI=1S/C18H18ClFN4O.C16H15ClFIN4.C6H12O/c1-4-23-10-13(18(19)22-23)8-15-7-11(2)21-24(15)17-6-5-14(20)9-16(17)12(3)25;1-3-22-9-11(16(17)21-22)7-13-6-10(2)20-23(13)15-5-4-12(18)8-14(15)19;1-3-5-6-7-4-2/h5-7,9-10H,4,8H2,1-3H3;4-6,8-9H,3,7H2,1-2H3;4H,2-3,5-6H2,1H3
• InChIKey: REEBVULTBGEDEV-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.66
LogP ≤ 5	10.31
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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=COCCCC.CCn1cc(Cc2cc(C)nn2-c2ccc(F)cc2C(C)=O)c(Cl)n1.CCn1cc(Cc2cc(C)nn2-c2ccc(F)cc2I)c(Cl)n1.

What is the InChIKey of 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?

The InChIKey is REEBVULTBGEDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O.C16H15ClFIN4.C6H12O/c1-4-23-10-13(18(19)22-23)8-15-7-11(2)21-24(15)17-6-5-14(20)9-16(17)12(3)25;1-3-22-9-11(16(17)21-22)7-13-6-10(2)20-23(13)15-5-4-12(18)8-14(15)19;1-3-5-6-7-4-2/h5-7,9-10H,4,8H2,1-3H3;4-6,8-9H,3,7H2,1-2H3;4H,2-3,5-6H2,1H3.

What are the key properties of 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?

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 has a molecular weight of 905.66 g/mol, XLogP of 10.31, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 165060865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).