2-(3-methylphenyl)-3-[3-naphthalen-2-yl-1-(pyridin-4-ylmethyl)pyrazol-5-yl]propanoic acid

C29H25N3O2 — CID 10253049

IUPAC2-(3-methylphenyl)-3-[3-naphthalen-2-yl-1-(pyridin-4-ylmethyl)pyrazol-5-yl]propanoic acid
SMILESCc1cccc(C(Cc2cc(-c3ccc4ccccc4c3)nn2Cc2ccncc2)C(=O)O)c1
InChIInChI=1S/C29H25N3O2/c1-20-5-4-8-24(15-20)27(29(33)34)17-26-18-28(31-32(26)19-21-11-13-30-14-12-21)25-10-9-22-6-2-3-7-23(22)16-25/h2-16,18,27H,17,19H2,1H3,(H,33,34)
InChIKeyUFFBLZQEHOMMGY-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.87
Rot. Bonds7

About 2-(3-methylphenyl)-3-[3-naphthalen-2-yl-1-(pyridin-4-ylmethyl)pyrazol-5-yl]propanoic acid

2-(3-methylphenyl)-3-[3-naphthalen-2-yl-1-(pyridin-4-ylmethyl)pyrazol-5-yl]propanoic acid (PubChem CID 10253049) has the molecular formula C29H25N3O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-(3-methylphenyl)-3-[3-naphthalen-2-yl-1-(pyridin-4-ylmethyl)pyrazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-(3-methylphenyl)-3-[3-naphthalen-2-yl-1-(pyridin-4-ylmethyl)pyrazol-5-yl]propanoic acid
PubChem CID10253049
Molecular FormulaC29H25N3O2
Molecular Weight447.54 g/mol
Exact Mass447.19
IUPAC Name2-(3-methylphenyl)-3-[3-naphthalen-2-yl-1-(pyridin-4-ylmethyl)pyrazol-5-yl]propanoic acid
SMILESCc1cccc(C(Cc2cc(-c3ccc4ccccc4c3)nn2Cc2ccncc2)C(=O)O)c1
InChIInChI=1S/C29H25N3O2/c1-20-5-4-8-24(15-20)27(29(33)34)17-26-18-28(31-32(26)19-21-11-13-30-14-12-21)25-10-9-22-6-2-3-7-23(22)16-25/h2-16,18,27H,17,19H2,1H3,(H,33,34)
InChIKeyUFFBLZQEHOMMGY-UHFFFAOYSA-N
XLogP5.87
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-3-[3-naphthalen-2-yl-1-(pyridin-4-ylmethyl)pyrazol-5-yl]propanoic acid?
The IUPAC name of 2-(3-methylphenyl)-3-[3-naphthalen-2-yl-1-(pyridin-4-ylmethyl)pyrazol-5-yl]propanoic acid (CID 10253049) is 2-(3-methylphenyl)-3-[3-naphthalen-2-yl-1-(pyridin-4-ylmethyl)pyrazol-5-yl]propanoic acid.
What is the SMILES notation for 2-(3-methylphenyl)-3-[3-naphthalen-2-yl-1-(pyridin-4-ylmethyl)pyrazol-5-yl]propanoic acid?
The canonical SMILES for 2-(3-methylphenyl)-3-[3-naphthalen-2-yl-1-(pyridin-4-ylmethyl)pyrazol-5-yl]propanoic acid is Cc1cccc(C(Cc2cc(-c3ccc4ccccc4c3)nn2Cc2ccncc2)C(=O)O)c1.
What is the InChIKey of 2-(3-methylphenyl)-3-[3-naphthalen-2-yl-1-(pyridin-4-ylmethyl)pyrazol-5-yl]propanoic acid?
The InChIKey is UFFBLZQEHOMMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O2/c1-20-5-4-8-24(15-20)27(29(33)34)17-26-18-28(31-32(26)19-21-11-13-30-14-12-21)25-10-9-22-6-2-3-7-23(22)16-25/h2-16,18,27H,17,19H2,1H3,(H,33,34).
What are the key properties of 2-(3-methylphenyl)-3-[3-naphthalen-2-yl-1-(pyridin-4-ylmethyl)pyrazol-5-yl]propanoic acid?
2-(3-methylphenyl)-3-[3-naphthalen-2-yl-1-(pyridin-4-ylmethyl)pyrazol-5-yl]propanoic acid has a molecular weight of 447.54 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-3-[3-naphthalen-2-yl-1-(pyridin-4-ylmethyl)pyrazol-5-yl]propanoic acid is sourced from PubChem (CID 10253049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).