3-[[1-(2-chlorophenyl)-5-(2-hydroxy-3,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid

C25H28ClN3O5 — CID 71258061

IUPAC3-[[1-(2-chlorophenyl)-5-(2-hydroxy-3,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)C(O)COc1cc(C(=O)NC(CC(=O)O)c2ccccc2)nn1-c1ccccc1Cl
InChIInChI=1S/C25H28ClN3O5/c1-25(2,3)21(30)15-34-22-13-19(28-29(22)20-12-8-7-11-17(20)26)24(33)27-18(14-23(31)32)16-9-5-4-6-10-16/h4-13,18,21,30H,14-15H2,1-3H3,(H,27,33)(H,31,32)
InChIKeyFWXKYYOOMBYGMN-UHFFFAOYSA-N
MW485.97 g/mol
LogP4.26
Rot. Bonds9

About 3-[[1-(2-chlorophenyl)-5-(2-hydroxy-3,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid

3-[[1-(2-chlorophenyl)-5-(2-hydroxy-3,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 71258061) has the molecular formula C25H28ClN3O5 and a molecular weight of 485.97 g/mol. Its IUPAC name is 3-[[1-(2-chlorophenyl)-5-(2-hydroxy-3,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(2-chlorophenyl)-5-(2-hydroxy-3,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID71258061
Molecular FormulaC25H28ClN3O5
Molecular Weight485.97 g/mol
Exact Mass485.17
IUPAC Name3-[[1-(2-chlorophenyl)-5-(2-hydroxy-3,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)C(O)COc1cc(C(=O)NC(CC(=O)O)c2ccccc2)nn1-c1ccccc1Cl
InChIInChI=1S/C25H28ClN3O5/c1-25(2,3)21(30)15-34-22-13-19(28-29(22)20-12-8-7-11-17(20)26)24(33)27-18(14-23(31)32)16-9-5-4-6-10-16/h4-13,18,21,30H,14-15H2,1-3H3,(H,27,33)(H,31,32)
InChIKeyFWXKYYOOMBYGMN-UHFFFAOYSA-N
XLogP4.26
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-[[1-(2-chlorophenyl)-5-[(2R)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid
CID 67361397
(3S)-3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 71257915
(3S)-3-(4-ethoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 67380157
3-[[1-(2-chlorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
CID 71257901
(3S)-3-[[5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 67363073
3-[[1-(2-chlorophenyl)-5-ethoxypyrazole-3-carbonyl]amino]-3-(2,3-dimethylphenyl)propanoic acid
CID 90094246
(3S)-3-(2-ethyl-4-methoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 90096121
3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid
CID 71257645
(3S)-3-(2,3-dichlorophenyl)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid
CID 90093749
3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-phenylpropanoic acid
CID 71269064
3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 71257748
(3S)-3-(2,3-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 67362837

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-chlorophenyl)-5-(2-hydroxy-3,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[1-(2-chlorophenyl)-5-(2-hydroxy-3,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid (CID 71258061) is 3-[[1-(2-chlorophenyl)-5-(2-hydroxy-3,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[1-(2-chlorophenyl)-5-(2-hydroxy-3,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[1-(2-chlorophenyl)-5-(2-hydroxy-3,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid is CC(C)(C)C(O)COc1cc(C(=O)NC(CC(=O)O)c2ccccc2)nn1-c1ccccc1Cl.
What is the InChIKey of 3-[[1-(2-chlorophenyl)-5-(2-hydroxy-3,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is FWXKYYOOMBYGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O5/c1-25(2,3)21(30)15-34-22-13-19(28-29(22)20-12-8-7-11-17(20)26)24(33)27-18(14-23(31)32)16-9-5-4-6-10-16/h4-13,18,21,30H,14-15H2,1-3H3,(H,27,33)(H,31,32).
What are the key properties of 3-[[1-(2-chlorophenyl)-5-(2-hydroxy-3,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid?
3-[[1-(2-chlorophenyl)-5-(2-hydroxy-3,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 485.97 g/mol, XLogP of 4.26, 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-3,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 71258061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).