5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-n-pentyl-1H-pyrazole-3-carboxamide

C22H22Cl3N3O — CID 9868408

IUPAC5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-pentylpyrazole-3-carboxamide
SMILESCCCCCNC(=O)C1=NN(C(=C1C)C2=CC=C(C=C2)Cl)C3=C(C=C(C=C3)Cl)Cl
InChIInChI=1S/C22H22Cl3N3O/c1-3-4-5-12-26-22(29)20-14(2)21(15-6-8-16(23)9-7-15)28(27-20)19-11-10-17(24)13-18(19)25/h6-11,13H,3-5,12H2,1-2H3,(H,26,29)
InChIKeyJDBOTXIRNSWBCG-UHFFFAOYSA-N
MW450.80 g/mol
LogP7.20
Rot. Bonds7

About 5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-n-pentyl-1H-pyrazole-3-carboxamide

5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-n-pentyl-1H-pyrazole-3-carboxamide (PubChem CID 9868408) has the molecular formula C22H22Cl3N3O and a molecular weight of 450.80 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-pentylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-n-pentyl-1H-pyrazole-3-carboxamide
PubChem CID9868408
Molecular FormulaC22H22Cl3N3O
Molecular Weight450.80 g/mol
Exact Mass449.08
IUPAC Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-pentylpyrazole-3-carboxamide
SMILESCCCCCNC(=O)C1=NN(C(=C1C)C2=CC=C(C=C2)Cl)C3=C(C=C(C=C3)Cl)Cl
InChIInChI=1S/C22H22Cl3N3O/c1-3-4-5-12-26-22(29)20-14(2)21(15-6-8-16(23)9-7-15)28(27-20)19-11-10-17(24)13-18(19)25/h6-11,13H,3-5,12H2,1-2H3,(H,26,29)
InChIKeyJDBOTXIRNSWBCG-UHFFFAOYSA-N
XLogP7.20
TPSA46.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity529

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.80
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-4-methyl-n-pentyl-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-n-pentyl-1H-pyrazole-3-carboxamide (CID 9868408) is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-pentylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-n-pentyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-n-pentyl-1H-pyrazole-3-carboxamide is CCCCCNC(=O)C1=NN(C(=C1C)C2=CC=C(C=C2)Cl)C3=C(C=C(C=C3)Cl)Cl.
What is the InChIKey of 5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-n-pentyl-1H-pyrazole-3-carboxamide?
The InChIKey is JDBOTXIRNSWBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl3N3O/c1-3-4-5-12-26-22(29)20-14(2)21(15-6-8-16(23)9-7-15)28(27-20)19-11-10-17(24)13-18(19)25/h6-11,13H,3-5,12H2,1-2H3,(H,26,29).
What are the key properties of 5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-n-pentyl-1H-pyrazole-3-carboxamide?
5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-n-pentyl-1H-pyrazole-3-carboxamide has a molecular weight of 450.80 g/mol, XLogP of 7.20, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-n-pentyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 9868408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).