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

C25H26Cl2FN3O5 — CID 67362514

IUPAC(3S)-3-(2,4-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)[C@H](O)COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccc(Cl)cc2Cl)nn1-c1ccccc1F
InChIInChI=1S/C25H26Cl2FN3O5/c1-25(2,3)21(32)13-36-22-11-19(30-31(22)20-7-5-4-6-17(20)28)24(35)29-18(12-23(33)34)15-9-8-14(26)10-16(15)27/h4-11,18,21,32H,12-13H2,1-3H3,(H,29,35)(H,33,34)/t18-,21+/m0/s1
InChIKeyCJBHOJKSJDWOEZ-GHTZIAJQSA-N
MW538.40 g/mol
LogP5.05
Rot. Bonds9

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

(3S)-3-(2,4-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid (PubChem CID 67362514) has the molecular formula C25H26Cl2FN3O5 and a molecular weight of 538.40 g/mol. Its IUPAC name is (3S)-3-(2,4-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2,4-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
PubChem CID67362514
Molecular FormulaC25H26Cl2FN3O5
Molecular Weight538.40 g/mol
Exact Mass537.12
IUPAC Name(3S)-3-(2,4-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)[C@H](O)COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccc(Cl)cc2Cl)nn1-c1ccccc1F
InChIInChI=1S/C25H26Cl2FN3O5/c1-25(2,3)21(32)13-36-22-11-19(30-31(22)20-7-5-4-6-17(20)28)24(35)29-18(12-23(33)34)15-9-8-14(26)10-16(15)27/h4-11,18,21,32H,12-13H2,1-3H3,(H,29,35)(H,33,34)/t18-,21+/m0/s1
InChIKeyCJBHOJKSJDWOEZ-GHTZIAJQSA-N
XLogP5.05
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.40
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-3-{[1-(2-Fluoro-phenyl)-5-methoxy-1H-pyrazole-3-carbonyl]-amino}-3-(2-methyl-phenyl)-propionic acid
CID 53308743
(3R,5S)-6-[(3-{[(3-chlorophenyl)methyl]carbamoyl}-1-(4-fluorophenyl)-4-(propan-2-yl)-1H-pyrazol-5-yl)oxy]-3,5-dihydroxyhexanoic acid
CID 11996372
(3R,5S)-6-[(3-{[(4-chlorophenyl)methyl]carbamoyl}-1-(4-fluorophenyl)-4-(propan-2-yl)-1H-pyrazol-5-yl)oxy]-3,5-dihydroxyhexanoic acid
CID 11996374
(3R,5S)-6-[(3-{[(2-chlorophenyl)methyl]carbamoyl}-1-(4-fluorophenyl)-4-(propan-2-yl)-1H-pyrazol-5-yl)oxy]-3,5-dihydroxyhexanoic acid
CID 11997154
(3s)-3-({[1-(2-Fluorophenyl)-5-{[(2r)-2-Hydroxy-3,3-Dimethylbutyl]oxy}-1h-Pyrazol-3-Yl]carbonyl}amino)-3-(2-Methylphenyl)propanoic Acid
CID 60182323
(3S)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 67362057
(S)-3-{[5-(3,3-Dimethyl-2-oxo-butoxy)-1-(2-fluoro-phenyl)-1H-pyrazole-3-carbonyl]-amino}-3-o-tolyl-propionic acid
CID 67362073
(3S)-3-(2,4-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 67362517
(3S)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71449876
(3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71455231
(3S)-3-(2,4-dichlorophenyl)-3-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid
CID 71462412
(3S)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoate
CID 72200827

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,4-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(2,4-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid (CID 67362514) is (3S)-3-(2,4-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(2,4-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(2,4-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid is CC(C)(C)[C@H](O)COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccc(Cl)cc2Cl)nn1-c1ccccc1F.
What is the InChIKey of (3S)-3-(2,4-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid?
The InChIKey is CJBHOJKSJDWOEZ-GHTZIAJQSA-N. The full InChI is InChI=1S/C25H26Cl2FN3O5/c1-25(2,3)21(32)13-36-22-11-19(30-31(22)20-7-5-4-6-17(20)28)24(35)29-18(12-23(33)34)15-9-8-14(26)10-16(15)27/h4-11,18,21,32H,12-13H2,1-3H3,(H,29,35)(H,33,34)/t18-,21+/m0/s1.
What are the key properties of (3S)-3-(2,4-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid?
(3S)-3-(2,4-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid has a molecular weight of 538.40 g/mol, XLogP of 5.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,4-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67362514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).