5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2-methylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide

C24H23Cl3N6O — CID 46231341

IUPAC5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2-methylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide
SMILESCCC(C)(C)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIInChI=1S/C24H23Cl3N6O/c1-4-24(2,3)30-23(34)21-18(12-32-14-28-13-29-32)22(15-5-7-16(25)8-6-15)33(31-21)20-10-9-17(26)11-19(20)27/h5-11,13-14H,4,12H2,1-3H3,(H,30,34)
InChIKeyCKHGPEKVIFFDTM-UHFFFAOYSA-N
MW517.85 g/mol
LogP6.06
Rot. Bonds7

About 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2-methylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2-methylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide (PubChem CID 46231341) has the molecular formula C24H23Cl3N6O and a molecular weight of 517.85 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2-methylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2-methylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide
PubChem CID46231341
Molecular FormulaC24H23Cl3N6O
Molecular Weight517.85 g/mol
Exact Mass516.10
IUPAC Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2-methylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide
SMILESCCC(C)(C)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIInChI=1S/C24H23Cl3N6O/c1-4-24(2,3)30-23(34)21-18(12-32-14-28-13-29-32)22(15-5-7-16(25)8-6-15)33(31-21)20-10-9-17(26)11-19(20)27/h5-11,13-14H,4,12H2,1-3H3,(H,30,34)
InChIKeyCKHGPEKVIFFDTM-UHFFFAOYSA-N
XLogP6.06
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.85
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(1-phenylcyclopropyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide
CID 46231344
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4-methylpyrazole-3-carboxamide
CID 146001161
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-N-[1-(trifluoromethyl)cyclopropyl]pyrazole-3-carboxamide
CID 46230699
1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-(2-methylbutan-2-yl)pyrazole-3-carboxamide
CID 50907925
1-(2,4-dichlorophenyl)-4-methyl-N-(2-methylbutan-2-yl)-5-pyrrol-1-ylpyrazole-3-carboxamide
CID 50907920
2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-1,3,4-oxadiazole
CID 25149251
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)-N-(2-trimethylsilylethyl)pyrazole-3-carboxamide
CID 86567497
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbohydrazide;ethane
CID 143858232
N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(3-hydroxyprop-1-ynyl)pyrazole-3-carboxamide
CID 102165205
methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(fluoromethyl)pyrazole-3-carboxylate
CID 19356254
2-[4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenoxy]acetic acid
CID 56668517
[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 46231079

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2-methylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2-methylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide (CID 46231341) is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2-methylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2-methylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2-methylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide is CCC(C)(C)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2-methylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is CKHGPEKVIFFDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl3N6O/c1-4-24(2,3)30-23(34)21-18(12-32-14-28-13-29-32)22(15-5-7-16(25)8-6-15)33(31-21)20-10-9-17(26)11-19(20)27/h5-11,13-14H,4,12H2,1-3H3,(H,30,34).
What are the key properties of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2-methylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide?
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2-methylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 517.85 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2-methylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 46231341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).