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

C26H28Cl2FN3O5 — CID 71257851

IUPAC3-(2,3-dichlorophenyl)-3-[[1-(4-fluorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)C(C)(O)COc1cc(C(=O)NC(CC(=O)O)c2cccc(Cl)c2Cl)nn1-c1ccc(F)cc1
InChIInChI=1S/C26H28Cl2FN3O5/c1-25(2,3)26(4,36)14-37-21-12-20(31-32(21)16-10-8-15(29)9-11-16)24(35)30-19(13-22(33)34)17-6-5-7-18(27)23(17)28/h5-12,19,36H,13-14H2,1-4H3,(H,30,35)(H,33,34)
InChIKeyKCPXHBBUBAHYDN-UHFFFAOYSA-N
MW552.43 g/mol
LogP5.44
Rot. Bonds9

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

3-(2,3-dichlorophenyl)-3-[[1-(4-fluorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid (PubChem CID 71257851) has the molecular formula C26H28Cl2FN3O5 and a molecular weight of 552.43 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-3-[[1-(4-fluorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-3-[[1-(4-fluorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid
PubChem CID71257851
Molecular FormulaC26H28Cl2FN3O5
Molecular Weight552.43 g/mol
Exact Mass551.14
IUPAC Name3-(2,3-dichlorophenyl)-3-[[1-(4-fluorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)C(C)(O)COc1cc(C(=O)NC(CC(=O)O)c2cccc(Cl)c2Cl)nn1-c1ccc(F)cc1
InChIInChI=1S/C26H28Cl2FN3O5/c1-25(2,3)26(4,36)14-37-21-12-20(31-32(21)16-10-8-15(29)9-11-16)24(35)30-19(13-22(33)34)17-6-5-7-18(27)23(17)28/h5-12,19,36H,13-14H2,1-4H3,(H,30,35)(H,33,34)
InChIKeyKCPXHBBUBAHYDN-UHFFFAOYSA-N
XLogP5.44
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.43
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(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-(2,3-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-trimethylbutoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid
CID 67363508
(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-(2,3-dichlorophenyl)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid
CID 90093749
(3S)-3-(2-chlorophenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 71257937
(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
3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid
CID 71257645
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-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid
CID 90094139
(3S)-3-(3-ethoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 67380209
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-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 71257428

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-3-[[1-(4-fluorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(2,3-dichlorophenyl)-3-[[1-(4-fluorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid (CID 71257851) is 3-(2,3-dichlorophenyl)-3-[[1-(4-fluorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-3-[[1-(4-fluorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(2,3-dichlorophenyl)-3-[[1-(4-fluorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid is CC(C)(C)C(C)(O)COc1cc(C(=O)NC(CC(=O)O)c2cccc(Cl)c2Cl)nn1-c1ccc(F)cc1.
What is the InChIKey of 3-(2,3-dichlorophenyl)-3-[[1-(4-fluorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid?
The InChIKey is KCPXHBBUBAHYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2FN3O5/c1-25(2,3)26(4,36)14-37-21-12-20(31-32(21)16-10-8-15(29)9-11-16)24(35)30-19(13-22(33)34)17-6-5-7-18(27)23(17)28/h5-12,19,36H,13-14H2,1-4H3,(H,30,35)(H,33,34).
What are the key properties of 3-(2,3-dichlorophenyl)-3-[[1-(4-fluorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid?
3-(2,3-dichlorophenyl)-3-[[1-(4-fluorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid has a molecular weight of 552.43 g/mol, XLogP of 5.44, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-3-[[1-(4-fluorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71257851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).