3-[[4-[[3-(3-chloro-5-methylphenyl)-5-(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

C28H26ClN3O4 — CID 142930209

IUPAC3-[[4-[[3-(3-chloro-5-methylphenyl)-5-(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCOc1ccc(-c2cc(-c3cc(C)cc(Cl)c3)nn2Cc2ccc(C(=O)NCCC(=O)O)cc2)cc1
InChIInChI=1S/C28H26ClN3O4/c1-18-13-22(15-23(29)14-18)25-16-26(20-7-9-24(36-2)10-8-20)32(31-25)17-19-3-5-21(6-4-19)28(35)30-12-11-27(33)34/h3-10,13-16H,11-12,17H2,1-2H3,(H,30,35)(H,33,34)
InChIKeyYGGZLOUCHVVYHS-UHFFFAOYSA-N
MW503.99 g/mol
LogP5.44
Rot. Bonds9

About 3-[[4-[[3-(3-chloro-5-methylphenyl)-5-(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

3-[[4-[[3-(3-chloro-5-methylphenyl)-5-(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 142930209) has the molecular formula C28H26ClN3O4 and a molecular weight of 503.99 g/mol. Its IUPAC name is 3-[[4-[[3-(3-chloro-5-methylphenyl)-5-(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[3-(3-chloro-5-methylphenyl)-5-(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID142930209
Molecular FormulaC28H26ClN3O4
Molecular Weight503.99 g/mol
Exact Mass503.16
IUPAC Name3-[[4-[[3-(3-chloro-5-methylphenyl)-5-(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCOc1ccc(-c2cc(-c3cc(C)cc(Cl)c3)nn2Cc2ccc(C(=O)NCCC(=O)O)cc2)cc1
InChIInChI=1S/C28H26ClN3O4/c1-18-13-22(15-23(29)14-18)25-16-26(20-7-9-24(36-2)10-8-20)32(31-25)17-19-3-5-21(6-4-19)28(35)30-12-11-27(33)34/h3-10,13-16H,11-12,17H2,1-2H3,(H,30,35)(H,33,34)
InChIKeyYGGZLOUCHVVYHS-UHFFFAOYSA-N
XLogP5.44
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.99
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[[3-(3,5-dichlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 58626801
3-[[4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10076778
3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 135972937
3-[[4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10369245
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
2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid
CID 10076914
4-[[5-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]methyl]-N-[2-(methyldiazenyl)-2-methyliminoethyl]benzamide
CID 67489725
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
5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carbohydrazide
CID 91871518
1-[(4-chlorophenyl)methyl]-5-(4-methoxyphenyl)pyrazole-3-carbohydrazide
CID 91871470
4-[[3-(3,5-dichlorophenyl)-5-(5-methoxy-2-pyridinyl)pyrazol-1-yl]methyl]-N-(2,3-dihydro-1H-tetrazol-5-yl)benzamide
CID 142930173

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-(3-chloro-5-methylphenyl)-5-(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[3-(3-chloro-5-methylphenyl)-5-(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (CID 142930209) is 3-[[4-[[3-(3-chloro-5-methylphenyl)-5-(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[3-(3-chloro-5-methylphenyl)-5-(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[3-(3-chloro-5-methylphenyl)-5-(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is COc1ccc(-c2cc(-c3cc(C)cc(Cl)c3)nn2Cc2ccc(C(=O)NCCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[[4-[[3-(3-chloro-5-methylphenyl)-5-(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is YGGZLOUCHVVYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O4/c1-18-13-22(15-23(29)14-18)25-16-26(20-7-9-24(36-2)10-8-20)32(31-25)17-19-3-5-21(6-4-19)28(35)30-12-11-27(33)34/h3-10,13-16H,11-12,17H2,1-2H3,(H,30,35)(H,33,34).
What are the key properties of 3-[[4-[[3-(3-chloro-5-methylphenyl)-5-(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[3-(3-chloro-5-methylphenyl)-5-(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 503.99 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-(3-chloro-5-methylphenyl)-5-(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 142930209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).