3-[[4-[1-[5-(2-cyclohexylphenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

C33H33Cl2N3O3 — CID 71454981

IUPAC3-[[4-[1-[5-(2-cyclohexylphenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccccc1C1CCCCC1
InChIInChI=1S/C33H33Cl2N3O3/c1-21(22-11-13-24(14-12-22)33(41)36-16-15-32(39)40)38-31(20-30(37-38)25-17-26(34)19-27(35)18-25)29-10-6-5-9-28(29)23-7-3-2-4-8-23/h5-6,9-14,17-21,23H,2-4,7-8,15-16H2,1H3,(H,36,41)(H,39,40)
InChIKeyCCXJPCNMWZNEFC-UHFFFAOYSA-N
MW590.55 g/mol
LogP8.39
Rot. Bonds9

About 3-[[4-[1-[5-(2-cyclohexylphenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[1-[5-(2-cyclohexylphenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 71454981) has the molecular formula C33H33Cl2N3O3 and a molecular weight of 590.55 g/mol. Its IUPAC name is 3-[[4-[1-[5-(2-cyclohexylphenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[5-(2-cyclohexylphenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
PubChem CID71454981
Molecular FormulaC33H33Cl2N3O3
Molecular Weight590.55 g/mol
Exact Mass589.19
IUPAC Name3-[[4-[1-[5-(2-cyclohexylphenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccccc1C1CCCCC1
InChIInChI=1S/C33H33Cl2N3O3/c1-21(22-11-13-24(14-12-22)33(41)36-16-15-32(39)40)38-31(20-30(37-38)25-17-26(34)19-27(35)18-25)29-10-6-5-9-28(29)23-7-3-2-4-8-23/h5-6,9-14,17-21,23H,2-4,7-8,15-16H2,1H3,(H,36,41)(H,39,40)
InChIKeyCCXJPCNMWZNEFC-UHFFFAOYSA-N
XLogP8.39
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.55
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[5-(2-cyclohexylphenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[5-(2-cyclohexylphenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (CID 71454981) is 3-[[4-[1-[5-(2-cyclohexylphenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[5-(2-cyclohexylphenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[5-(2-cyclohexylphenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccccc1C1CCCCC1.
What is the InChIKey of 3-[[4-[1-[5-(2-cyclohexylphenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is CCXJPCNMWZNEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2N3O3/c1-21(22-11-13-24(14-12-22)33(41)36-16-15-32(39)40)38-31(20-30(37-38)25-17-26(34)19-27(35)18-25)29-10-6-5-9-28(29)23-7-3-2-4-8-23/h5-6,9-14,17-21,23H,2-4,7-8,15-16H2,1H3,(H,36,41)(H,39,40).
What are the key properties of 3-[[4-[1-[5-(2-cyclohexylphenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[5-(2-cyclohexylphenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 590.55 g/mol, XLogP of 8.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[5-(2-cyclohexylphenyl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 71454981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).