5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[3-(diethylamino)propyl]-4-methylpyrazole-3-carboxamide

C24H27Cl3N4O — CID 129010774

IUPAC5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[3-(diethylamino)propyl]-4-methylpyrazole-3-carboxamide
SMILESCCN(CC)CCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C24H27Cl3N4O/c1-4-30(5-2)14-6-13-28-24(32)22-16(3)23(17-7-9-18(25)10-8-17)31(29-22)21-12-11-19(26)15-20(21)27/h7-12,15H,4-6,13-14H2,1-3H3,(H,28,32)
InChIKeyHRKFKTITVUEMDH-UHFFFAOYSA-N
MW493.87 g/mol
LogP6.27
Rot. Bonds9

About 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[3-(diethylamino)propyl]-4-methylpyrazole-3-carboxamide

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[3-(diethylamino)propyl]-4-methylpyrazole-3-carboxamide (PubChem CID 129010774) has the molecular formula C24H27Cl3N4O and a molecular weight of 493.87 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[3-(diethylamino)propyl]-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[3-(diethylamino)propyl]-4-methylpyrazole-3-carboxamide
PubChem CID129010774
Molecular FormulaC24H27Cl3N4O
Molecular Weight493.87 g/mol
Exact Mass492.13
IUPAC Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[3-(diethylamino)propyl]-4-methylpyrazole-3-carboxamide
SMILESCCN(CC)CCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C24H27Cl3N4O/c1-4-30(5-2)14-6-13-28-24(32)22-16(3)23(17-7-9-18(25)10-8-17)31(29-22)21-12-11-19(26)15-20(21)27/h7-12,15H,4-6,13-14H2,1-3H3,(H,28,32)
InChIKeyHRKFKTITVUEMDH-UHFFFAOYSA-N
XLogP6.27
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.87
LogP ≤ 56.27
H-Bond Donors ≤ 51
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-[3-(diethylamino)propyl]-4-methylpyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[3-(diethylamino)propyl]-4-methylpyrazole-3-carboxamide (CID 129010774) is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[3-(diethylamino)propyl]-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[3-(diethylamino)propyl]-4-methylpyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[3-(diethylamino)propyl]-4-methylpyrazole-3-carboxamide is CCN(CC)CCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[3-(diethylamino)propyl]-4-methylpyrazole-3-carboxamide?
The InChIKey is HRKFKTITVUEMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl3N4O/c1-4-30(5-2)14-6-13-28-24(32)22-16(3)23(17-7-9-18(25)10-8-17)31(29-22)21-12-11-19(26)15-20(21)27/h7-12,15H,4-6,13-14H2,1-3H3,(H,28,32).
What are the key properties of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[3-(diethylamino)propyl]-4-methylpyrazole-3-carboxamide?
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[3-(diethylamino)propyl]-4-methylpyrazole-3-carboxamide has a molecular weight of 493.87 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 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-[3-(diethylamino)propyl]-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 129010774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).