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

C28H29N3O2 — CID 10003323

IUPAC3-[1-benzyl-3-[4-(dimethylamino)phenyl]pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid
SMILESCc1cccc(C(Cc2cc(-c3ccc(N(C)C)cc3)nn2Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C28H29N3O2/c1-20-8-7-11-23(16-20)26(28(32)33)17-25-18-27(22-12-14-24(15-13-22)30(2)3)29-31(25)19-21-9-5-4-6-10-21/h4-16,18,26H,17,19H2,1-3H3,(H,32,33)
InChIKeyWVZVBFJZWZPMIA-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.38
Rot. Bonds8

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

3-[1-benzyl-3-[4-(dimethylamino)phenyl]pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid (PubChem CID 10003323) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-[1-benzyl-3-[4-(dimethylamino)phenyl]pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[1-benzyl-3-[4-(dimethylamino)phenyl]pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid
PubChem CID10003323
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name3-[1-benzyl-3-[4-(dimethylamino)phenyl]pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid
SMILESCc1cccc(C(Cc2cc(-c3ccc(N(C)C)cc3)nn2Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C28H29N3O2/c1-20-8-7-11-23(16-20)26(28(32)33)17-25-18-27(22-12-14-24(15-13-22)30(2)3)29-31(25)19-21-9-5-4-6-10-21/h4-16,18,26H,17,19H2,1-3H3,(H,32,33)
InChIKeyWVZVBFJZWZPMIA-UHFFFAOYSA-N
XLogP5.38
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-benzyl-3-[4-(dimethylamino)phenyl]pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid?
The IUPAC name of 3-[1-benzyl-3-[4-(dimethylamino)phenyl]pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid (CID 10003323) is 3-[1-benzyl-3-[4-(dimethylamino)phenyl]pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[1-benzyl-3-[4-(dimethylamino)phenyl]pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid?
The canonical SMILES for 3-[1-benzyl-3-[4-(dimethylamino)phenyl]pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid is Cc1cccc(C(Cc2cc(-c3ccc(N(C)C)cc3)nn2Cc2ccccc2)C(=O)O)c1.
What is the InChIKey of 3-[1-benzyl-3-[4-(dimethylamino)phenyl]pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid?
The InChIKey is WVZVBFJZWZPMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-20-8-7-11-23(16-20)26(28(32)33)17-25-18-27(22-12-14-24(15-13-22)30(2)3)29-31(25)19-21-9-5-4-6-10-21/h4-16,18,26H,17,19H2,1-3H3,(H,32,33).
What are the key properties of 3-[1-benzyl-3-[4-(dimethylamino)phenyl]pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid?
3-[1-benzyl-3-[4-(dimethylamino)phenyl]pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid has a molecular weight of 439.56 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzyl-3-[4-(dimethylamino)phenyl]pyrazol-5-yl]-2-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 10003323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).