5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-hydroxybutyl)-4-methylpyrazole-3-carboxamide

C21H20Cl3N3O2 — CID 10961413

IUPAC5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-hydroxybutyl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCCCO)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H20Cl3N3O2/c1-13-19(21(29)25-10-2-3-11-28)26-27(18-9-8-16(23)12-17(18)24)20(13)14-4-6-15(22)7-5-14/h4-9,12,28H,2-3,10-11H2,1H3,(H,25,29)
InChIKeySEPJSDDWJRTZIM-UHFFFAOYSA-N
MW452.77 g/mol
LogP5.31
Rot. Bonds7

About 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-hydroxybutyl)-4-methylpyrazole-3-carboxamide

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-hydroxybutyl)-4-methylpyrazole-3-carboxamide (PubChem CID 10961413) has the molecular formula C21H20Cl3N3O2 and a molecular weight of 452.77 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-hydroxybutyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-hydroxybutyl)-4-methylpyrazole-3-carboxamide
PubChem CID10961413
Molecular FormulaC21H20Cl3N3O2
Molecular Weight452.77 g/mol
Exact Mass451.06
IUPAC Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-hydroxybutyl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCCCO)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H20Cl3N3O2/c1-13-19(21(29)25-10-2-3-11-28)26-27(18-9-8-16(23)12-17(18)24)20(13)14-4-6-15(22)7-5-14/h4-9,12,28H,2-3,10-11H2,1H3,(H,25,29)
InChIKeySEPJSDDWJRTZIM-UHFFFAOYSA-N
XLogP5.31
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.77
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-hydroxybutyl)-4-methylpyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-hydroxybutyl)-4-methylpyrazole-3-carboxamide (CID 10961413) is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-hydroxybutyl)-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-hydroxybutyl)-4-methylpyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-hydroxybutyl)-4-methylpyrazole-3-carboxamide is Cc1c(C(=O)NCCCCO)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-hydroxybutyl)-4-methylpyrazole-3-carboxamide?
The InChIKey is SEPJSDDWJRTZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl3N3O2/c1-13-19(21(29)25-10-2-3-11-28)26-27(18-9-8-16(23)12-17(18)24)20(13)14-4-6-15(22)7-5-14/h4-9,12,28H,2-3,10-11H2,1H3,(H,25,29).
What are the key properties of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-hydroxybutyl)-4-methylpyrazole-3-carboxamide?
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-hydroxybutyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 452.77 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-hydroxybutyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 10961413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).