3-[[4-[[5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

C27H22Cl3N3O3 — CID 141465337

IUPAC3-[[4-[[5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCc1c(-c2cc(Cl)cc(Cl)c2)nn(Cc2ccc(C(=O)NCCC(=O)O)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H22Cl3N3O3/c1-16-25(20-12-22(29)14-23(30)13-20)32-33(26(16)18-6-8-21(28)9-7-18)15-17-2-4-19(5-3-17)27(36)31-11-10-24(34)35/h2-9,12-14H,10-11,15H2,1H3,(H,31,36)(H,34,35)
InChIKeyYHWGVIBDFKGANC-UHFFFAOYSA-N
MW542.85 g/mol
LogP6.74
Rot. Bonds8

About 3-[[4-[[5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

3-[[4-[[5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 141465337) has the molecular formula C27H22Cl3N3O3 and a molecular weight of 542.85 g/mol. Its IUPAC name is 3-[[4-[[5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID141465337
Molecular FormulaC27H22Cl3N3O3
Molecular Weight542.85 g/mol
Exact Mass541.07
IUPAC Name3-[[4-[[5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCc1c(-c2cc(Cl)cc(Cl)c2)nn(Cc2ccc(C(=O)NCCC(=O)O)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H22Cl3N3O3/c1-16-25(20-12-22(29)14-23(30)13-20)32-33(26(16)18-6-8-21(28)9-7-18)15-17-2-4-19(5-3-17)27(36)31-11-10-24(34)35/h2-9,12-14H,10-11,15H2,1H3,(H,31,36)(H,34,35)
InChIKeyYHWGVIBDFKGANC-UHFFFAOYSA-N
XLogP6.74
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.85
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[1-[3-(3,5-Dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 141465319
3-[[4-[1-[3-(3,5-Dichlorophenyl)-4-methyl-5-phenylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 141465320
3-[[4-[1-[3-(3,5-Dichlorophenyl)-4-methyl-5-(3-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 141465324
3-[[4-[1-[3-(3,5-Dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 141465346
2-[1-[[4-[(3,4-Dichlorobenzoyl)amino]phenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid
CID 58071728
4-[3-(3,4-Dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]butanoic acid
CID 146676942
3-[3-(3,4-Dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid
CID 146676947
3-[[4-[(1S)-1-[5-(6-chloronaphthalen-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 11527207
3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 11585375
3-[[4-[[3-(3,5-Dichlorophenyl)-5-naphthalen-2-ylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 11699553
3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-methylnaphthalen-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 60170856
3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-propan-2-ylnaphthalen-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 60170857

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (CID 141465337) is 3-[[4-[[5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is Cc1c(-c2cc(Cl)cc(Cl)c2)nn(Cc2ccc(C(=O)NCCC(=O)O)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[[4-[[5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is YHWGVIBDFKGANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl3N3O3/c1-16-25(20-12-22(29)14-23(30)13-20)32-33(26(16)18-6-8-21(28)9-7-18)15-17-2-4-19(5-3-17)27(36)31-11-10-24(34)35/h2-9,12-14H,10-11,15H2,1H3,(H,31,36)(H,34,35).
What are the key properties of 3-[[4-[[5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 542.85 g/mol, XLogP of 6.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 141465337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).