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

C28H25Cl2N3O3 — CID 58626801

IUPAC3-[[4-[[3-(3,5-dichlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCCc1ccc(-c2cc(-c3cc(Cl)cc(Cl)c3)nn2Cc2ccc(C(=O)NCCC(=O)O)cc2)cc1
InChIInChI=1S/C28H25Cl2N3O3/c1-2-18-3-7-20(8-4-18)26-16-25(22-13-23(29)15-24(30)14-22)32-33(26)17-19-5-9-21(10-6-19)28(36)31-12-11-27(34)35/h3-10,13-16H,2,11-12,17H2,1H3,(H,31,36)(H,34,35)
InChIKeyXPCFZYSKHTXUMW-UHFFFAOYSA-N
MW522.43 g/mol
LogP6.34
Rot. Bonds9

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

3-[[4-[[3-(3,5-dichlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 58626801) has the molecular formula C28H25Cl2N3O3 and a molecular weight of 522.43 g/mol. Its IUPAC name is 3-[[4-[[3-(3,5-dichlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[3-(3,5-dichlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID58626801
Molecular FormulaC28H25Cl2N3O3
Molecular Weight522.43 g/mol
Exact Mass521.13
IUPAC Name3-[[4-[[3-(3,5-dichlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCCc1ccc(-c2cc(-c3cc(Cl)cc(Cl)c3)nn2Cc2ccc(C(=O)NCCC(=O)O)cc2)cc1
InChIInChI=1S/C28H25Cl2N3O3/c1-2-18-3-7-20(8-4-18)26-16-25(22-13-23(29)15-24(30)14-22)32-33(26)17-19-5-9-21(10-6-19)28(36)31-12-11-27(34)35/h3-10,13-16H,2,11-12,17H2,1H3,(H,31,36)(H,34,35)
InChIKeyXPCFZYSKHTXUMW-UHFFFAOYSA-N
XLogP6.34
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.43
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[[3-(3-chloro-5-methylphenyl)-5-(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 142930209
3-[[4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10076778
3-[[4-[[3-(3,5-dichlorophenyl)-5-[5-(trifluoromethyl)-2,3-dihydro-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 143178148
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-[[3-(3,5-dichlorophenyl)-5-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 161014799
3-[[4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10369245
2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid
CID 10076914
3-[[4-[[3-(3,5-difluorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 11497317
4-[[3-(3,5-dichlorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]methyl]-N-[(E)-N'-hydrazinylcarbamimidoyl]benzamide
CID 142930254
3-[[4-[[3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 11685444
N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-ethylbenzamide
CID 134039912
3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 135972943

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-(3,5-dichlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[3-(3,5-dichlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (CID 58626801) is 3-[[4-[[3-(3,5-dichlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[3-(3,5-dichlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[3-(3,5-dichlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is CCc1ccc(-c2cc(-c3cc(Cl)cc(Cl)c3)nn2Cc2ccc(C(=O)NCCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[[4-[[3-(3,5-dichlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is XPCFZYSKHTXUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N3O3/c1-2-18-3-7-20(8-4-18)26-16-25(22-13-23(29)15-24(30)14-22)32-33(26)17-19-5-9-21(10-6-19)28(36)31-12-11-27(34)35/h3-10,13-16H,2,11-12,17H2,1H3,(H,31,36)(H,34,35).
What are the key properties of 3-[[4-[[3-(3,5-dichlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[3-(3,5-dichlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 522.43 g/mol, XLogP of 6.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-(3,5-dichlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58626801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).