3-[[1-(2-chlorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid

C27H32ClN3O5 — CID 71257901

IUPAC3-[[1-(2-chlorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)c2cc(OCC(C)(O)C(C)(C)C)n(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C27H32ClN3O5/c1-17-10-12-18(13-11-17)20(15-24(32)33)29-25(34)21-14-23(36-16-27(5,35)26(2,3)4)31(30-21)22-9-7-6-8-19(22)28/h6-14,20,35H,15-16H2,1-5H3,(H,29,34)(H,32,33)
InChIKeyCNBSAZGXSVWIJU-UHFFFAOYSA-N
MW514.02 g/mol
LogP4.96
Rot. Bonds9

About 3-[[1-(2-chlorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid

3-[[1-(2-chlorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 71257901) has the molecular formula C27H32ClN3O5 and a molecular weight of 514.02 g/mol. Its IUPAC name is 3-[[1-(2-chlorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[1-(2-chlorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
PubChem CID71257901
Molecular FormulaC27H32ClN3O5
Molecular Weight514.02 g/mol
Exact Mass513.20
IUPAC Name3-[[1-(2-chlorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)c2cc(OCC(C)(O)C(C)(C)C)n(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C27H32ClN3O5/c1-17-10-12-18(13-11-17)20(15-24(32)33)29-25(34)21-14-23(36-16-27(5,35)26(2,3)4)31(30-21)22-9-7-6-8-19(22)28/h6-14,20,35H,15-16H2,1-5H3,(H,29,34)(H,32,33)
InChIKeyCNBSAZGXSVWIJU-UHFFFAOYSA-N
XLogP4.96
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.02
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 71257748
3-[[1-(2-chlorophenyl)-5-(2-hydroxy-3,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid
CID 71258061
(3S)-3-(2-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 67362931
(3S)-3-(3-ethoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 67380209
(3S)-3-(2,3-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-trimethylbutoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid
CID 67363508
3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid
CID 71257645
3-(2,3-dichlorophenyl)-3-[[1-(4-fluorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid
CID 71257851
3-[[1-(2-chlorophenyl)-5-ethoxypyrazole-3-carbonyl]amino]-3-(2,3-dimethylphenyl)propanoic acid
CID 90094246
(3S)-3-(2,3-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 67362837
(3S)-3-(2,4-dimethylphenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 67363413
(3S)-3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
CID 71240261
(3S)-3-[[1-(2-chlorophenyl)-5-[(2R)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid
CID 67361397

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-chlorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-[[1-(2-chlorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid (CID 71257901) is 3-[[1-(2-chlorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[1-(2-chlorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[1-(2-chlorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid is Cc1ccc(C(CC(=O)O)NC(=O)c2cc(OCC(C)(O)C(C)(C)C)n(-c3ccccc3Cl)n2)cc1.
What is the InChIKey of 3-[[1-(2-chlorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is CNBSAZGXSVWIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O5/c1-17-10-12-18(13-11-17)20(15-24(32)33)29-25(34)21-14-23(36-16-27(5,35)26(2,3)4)31(30-21)22-9-7-6-8-19(22)28/h6-14,20,35H,15-16H2,1-5H3,(H,29,34)(H,32,33).
What are the key properties of 3-[[1-(2-chlorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?
3-[[1-(2-chlorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 514.02 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-chlorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 71257901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).