2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-iodo-N-octylacetamide

C26H29Cl3IN3O — CID 50907204

IUPAC2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-iodo-N-octylacetamide
SMILESCCCCCCCCNC(=O)C(I)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C26H29Cl3IN3O/c1-3-4-5-6-7-8-15-31-26(34)23(30)24-17(2)25(18-9-11-19(27)12-10-18)33(32-24)22-14-13-20(28)16-21(22)29/h9-14,16,23H,3-8,15H2,1-2H3,(H,31,34)
InChIKeyCMNRERAWPNIRSB-UHFFFAOYSA-N
MW632.80 g/mol
LogP8.76
Rot. Bonds11

About 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-iodo-N-octylacetamide

2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-iodo-N-octylacetamide (PubChem CID 50907204) has the molecular formula C26H29Cl3IN3O and a molecular weight of 632.80 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-iodo-N-octylacetamide.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-iodo-N-octylacetamide
PubChem CID50907204
Molecular FormulaC26H29Cl3IN3O
Molecular Weight632.80 g/mol
Exact Mass631.04
IUPAC Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-iodo-N-octylacetamide
SMILESCCCCCCCCNC(=O)C(I)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C26H29Cl3IN3O/c1-3-4-5-6-7-8-15-31-26(34)23(30)24-17(2)25(18-9-11-19(27)12-10-18)33(32-24)22-14-13-20(28)16-21(22)29/h9-14,16,23H,3-8,15H2,1-2H3,(H,31,34)
InChIKeyCMNRERAWPNIRSB-UHFFFAOYSA-N
XLogP8.76
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.80
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-iodo-N-octylacetamide?
The IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-iodo-N-octylacetamide (CID 50907204) is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-iodo-N-octylacetamide.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-iodo-N-octylacetamide?
The canonical SMILES for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-iodo-N-octylacetamide is CCCCCCCCNC(=O)C(I)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-iodo-N-octylacetamide?
The InChIKey is CMNRERAWPNIRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl3IN3O/c1-3-4-5-6-7-8-15-31-26(34)23(30)24-17(2)25(18-9-11-19(27)12-10-18)33(32-24)22-14-13-20(28)16-21(22)29/h9-14,16,23H,3-8,15H2,1-2H3,(H,31,34).
What are the key properties of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-iodo-N-octylacetamide?
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-iodo-N-octylacetamide has a molecular weight of 632.80 g/mol, XLogP of 8.76, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-iodo-N-octylacetamide is sourced from PubChem (CID 50907204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).