5-[[1-(4-chloro-2-methylphenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]amino]pentanoic acid

C24H26ClN3O3 — CID 24748077

IUPAC5-[[1-(4-chloro-2-methylphenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]amino]pentanoic acid
SMILESCc1ccc(-c2c(C)c(C(=O)NCCCCC(=O)O)nn2-c2ccc(Cl)cc2C)cc1
InChIInChI=1S/C24H26ClN3O3/c1-15-7-9-18(10-8-15)23-17(3)22(24(31)26-13-5-4-6-21(29)30)27-28(23)20-12-11-19(25)14-16(20)2/h7-12,14H,4-6,13H2,1-3H3,(H,26,31)(H,29,30)
InChIKeyHIPDFDKKYXBPEU-UHFFFAOYSA-N
MW439.94 g/mol
LogP5.10
Rot. Bonds8

About 5-[[1-(4-chloro-2-methylphenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]amino]pentanoic acid

5-[[1-(4-chloro-2-methylphenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]amino]pentanoic acid (PubChem CID 24748077) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is 5-[[1-(4-chloro-2-methylphenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[1-(4-chloro-2-methylphenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]amino]pentanoic acid
PubChem CID24748077
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Name5-[[1-(4-chloro-2-methylphenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]amino]pentanoic acid
SMILESCc1ccc(-c2c(C)c(C(=O)NCCCCC(=O)O)nn2-c2ccc(Cl)cc2C)cc1
InChIInChI=1S/C24H26ClN3O3/c1-15-7-9-18(10-8-15)23-17(3)22(24(31)26-13-5-4-6-21(29)30)27-28(23)20-12-11-19(25)14-16(20)2/h7-12,14H,4-6,13H2,1-3H3,(H,26,31)(H,29,30)
InChIKeyHIPDFDKKYXBPEU-UHFFFAOYSA-N
XLogP5.10
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.94
LogP ≤ 55.10
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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Related Compounds

2-[[1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 24748688
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexadecyl-4-methylpyrazole-3-carboxamide
CID 44588401
N-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 11102177
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3-hydroxypropyl)-4-methylpyrazole-3-carboxamide
CID 10884669
N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-methylpyrazole-3-carboxamide
CID 163482234
ethyl 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoate
CID 24748275
1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbohydrazide
CID 59703686
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[3-(diethylamino)propyl]-4-methylpyrazole-3-carboxamide
CID 129010774
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(3-triethoxysilylpropyl)pyrazole-3-carboxamide
CID 86567493
1-(2,4-dimethylphenyl)-4-methyl-5-(4-methylphenyl)-N-[3-(2H-tetrazol-5-yl)propyl]pyrazole-3-carboxamide
CID 143368612
N-(aminomethyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 69235606
methyl (2R)-2,6-bis[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexanoate
CID 141268030

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-chloro-2-methylphenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]amino]pentanoic acid?
The IUPAC name of 5-[[1-(4-chloro-2-methylphenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]amino]pentanoic acid (CID 24748077) is 5-[[1-(4-chloro-2-methylphenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[1-(4-chloro-2-methylphenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]amino]pentanoic acid?
The canonical SMILES for 5-[[1-(4-chloro-2-methylphenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]amino]pentanoic acid is Cc1ccc(-c2c(C)c(C(=O)NCCCCC(=O)O)nn2-c2ccc(Cl)cc2C)cc1.
What is the InChIKey of 5-[[1-(4-chloro-2-methylphenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]amino]pentanoic acid?
The InChIKey is HIPDFDKKYXBPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-15-7-9-18(10-8-15)23-17(3)22(24(31)26-13-5-4-6-21(29)30)27-28(23)20-12-11-19(25)14-16(20)2/h7-12,14H,4-6,13H2,1-3H3,(H,26,31)(H,29,30).
What are the key properties of 5-[[1-(4-chloro-2-methylphenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]amino]pentanoic acid?
5-[[1-(4-chloro-2-methylphenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]amino]pentanoic acid has a molecular weight of 439.94 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-chloro-2-methylphenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 24748077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).