3-[3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid

C28H29N3O2 — CID 10410950

IUPAC3-[3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid
SMILESCc1ccc(-n2nc(-c3cccc(N(C)C)c3)cc2CC(C(=O)O)c2cccc(C)c2)cc1
InChIInChI=1S/C28H29N3O2/c1-19-11-13-23(14-12-19)31-25(17-26(28(32)33)21-8-5-7-20(2)15-21)18-27(29-31)22-9-6-10-24(16-22)30(3)4/h5-16,18,26H,17H2,1-4H3,(H,32,33)
InChIKeyBPJKEBHBEXYHFB-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.63
Rot. Bonds7

About 3-[3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid

3-[3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid (PubChem CID 10410950) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-[3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid
PubChem CID10410950
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name3-[3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid
SMILESCc1ccc(-n2nc(-c3cccc(N(C)C)c3)cc2CC(C(=O)O)c2cccc(C)c2)cc1
InChIInChI=1S/C28H29N3O2/c1-19-11-13-23(14-12-19)31-25(17-26(28(32)33)21-8-5-7-20(2)15-21)18-27(29-31)22-9-6-10-24(16-22)30(3)4/h5-16,18,26H,17H2,1-4H3,(H,32,33)
InChIKeyBPJKEBHBEXYHFB-UHFFFAOYSA-N
XLogP5.63
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid?
The IUPAC name of 3-[3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid (CID 10410950) is 3-[3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid?
The canonical SMILES for 3-[3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid is Cc1ccc(-n2nc(-c3cccc(N(C)C)c3)cc2CC(C(=O)O)c2cccc(C)c2)cc1.
What is the InChIKey of 3-[3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid?
The InChIKey is BPJKEBHBEXYHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-19-11-13-23(14-12-19)31-25(17-26(28(32)33)21-8-5-7-20(2)15-21)18-27(29-31)22-9-6-10-24(16-22)30(3)4/h5-16,18,26H,17H2,1-4H3,(H,32,33).
What are the key properties of 3-[3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid?
3-[3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid has a molecular weight of 439.56 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 10410950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).