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

C25H26Cl3N3O5 — CID 67361397

IUPAC(3S)-3-[[1-(2-chlorophenyl)-5-[(2R)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid
SMILESCC(C)(C)[C@@H](O)COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccc(Cl)cc2Cl)nn1-c1ccccc1Cl
InChIInChI=1S/C25H26Cl3N3O5/c1-25(2,3)21(32)13-36-22-11-19(30-31(22)20-7-5-4-6-16(20)27)24(35)29-18(12-23(33)34)15-9-8-14(26)10-17(15)28/h4-11,18,21,32H,12-13H2,1-3H3,(H,29,35)(H,33,34)/t18-,21-/m0/s1
InChIKeySWHJEMRIEMUDJR-RXVVDRJESA-N
MW554.86 g/mol
LogP5.56
Rot. Bonds9

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

(3S)-3-[[1-(2-chlorophenyl)-5-[(2R)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid (PubChem CID 67361397) has the molecular formula C25H26Cl3N3O5 and a molecular weight of 554.86 g/mol. Its IUPAC name is (3S)-3-[[1-(2-chlorophenyl)-5-[(2R)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-(2-chlorophenyl)-5-[(2R)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid
PubChem CID67361397
Molecular FormulaC25H26Cl3N3O5
Molecular Weight554.86 g/mol
Exact Mass553.09
IUPAC Name(3S)-3-[[1-(2-chlorophenyl)-5-[(2R)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid
SMILESCC(C)(C)[C@@H](O)COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccc(Cl)cc2Cl)nn1-c1ccccc1Cl
InChIInChI=1S/C25H26Cl3N3O5/c1-25(2,3)21(32)13-36-22-11-19(30-31(22)20-7-5-4-6-16(20)27)24(35)29-18(12-23(33)34)15-9-8-14(26)10-17(15)28/h4-11,18,21,32H,12-13H2,1-3H3,(H,29,35)(H,33,34)/t18-,21-/m0/s1
InChIKeySWHJEMRIEMUDJR-RXVVDRJESA-N
XLogP5.56
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.86
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(2-chlorophenyl)-5-[(2R)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid?
The IUPAC name of (3S)-3-[[1-(2-chlorophenyl)-5-[(2R)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid (CID 67361397) is (3S)-3-[[1-(2-chlorophenyl)-5-[(2R)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[1-(2-chlorophenyl)-5-[(2R)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[1-(2-chlorophenyl)-5-[(2R)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid is CC(C)(C)[C@@H](O)COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccc(Cl)cc2Cl)nn1-c1ccccc1Cl.
What is the InChIKey of (3S)-3-[[1-(2-chlorophenyl)-5-[(2R)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid?
The InChIKey is SWHJEMRIEMUDJR-RXVVDRJESA-N. The full InChI is InChI=1S/C25H26Cl3N3O5/c1-25(2,3)21(32)13-36-22-11-19(30-31(22)20-7-5-4-6-16(20)27)24(35)29-18(12-23(33)34)15-9-8-14(26)10-17(15)28/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-[[1-(2-chlorophenyl)-5-[(2R)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid?
(3S)-3-[[1-(2-chlorophenyl)-5-[(2R)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid has a molecular weight of 554.86 g/mol, XLogP of 5.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(2-chlorophenyl)-5-[(2R)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid is sourced from PubChem (CID 67361397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).