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

C25H24Cl2FN3O5 — CID 71462412

IUPAC(3S)-3-(2,4-dichlorophenyl)-3-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)C(=O)COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccc(Cl)cc2Cl)nn1-c1ccccc1F
InChIInChI=1S/C25H24Cl2FN3O5/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/h4-11,18H,12-13H2,1-3H3,(H,29,35)(H,33,34)/t18-/m0/s1
InChIKeyWDUCEUQXQWCDDS-SFHVURJKSA-N
MW536.39 g/mol
LogP5.26
Rot. Bonds9

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

(3S)-3-(2,4-dichlorophenyl)-3-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid (PubChem CID 71462412) has the molecular formula C25H24Cl2FN3O5 and a molecular weight of 536.39 g/mol. Its IUPAC name is (3S)-3-(2,4-dichlorophenyl)-3-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2,4-dichlorophenyl)-3-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid
PubChem CID71462412
Molecular FormulaC25H24Cl2FN3O5
Molecular Weight536.39 g/mol
Exact Mass535.11
IUPAC Name(3S)-3-(2,4-dichlorophenyl)-3-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)C(=O)COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccc(Cl)cc2Cl)nn1-c1ccccc1F
InChIInChI=1S/C25H24Cl2FN3O5/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/h4-11,18H,12-13H2,1-3H3,(H,29,35)(H,33,34)/t18-/m0/s1
InChIKeyWDUCEUQXQWCDDS-SFHVURJKSA-N
XLogP5.26
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.39
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,4-dichlorophenyl)-3-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(2,4-dichlorophenyl)-3-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid (CID 71462412) is (3S)-3-(2,4-dichlorophenyl)-3-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(2,4-dichlorophenyl)-3-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(2,4-dichlorophenyl)-3-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid is CC(C)(C)C(=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-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid?
The InChIKey is WDUCEUQXQWCDDS-SFHVURJKSA-N. The full InChI is InChI=1S/C25H24Cl2FN3O5/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/h4-11,18H,12-13H2,1-3H3,(H,29,35)(H,33,34)/t18-/m0/s1.
What are the key properties of (3S)-3-(2,4-dichlorophenyl)-3-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid?
(3S)-3-(2,4-dichlorophenyl)-3-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid has a molecular weight of 536.39 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,4-dichlorophenyl)-3-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71462412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).