2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanedioic acid

C15H16N2O4 — CID 68505530

IUPAC2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanedioic acid
SMILESCC(c1ccccc1)n1cc(CC(C(=O)O)C(=O)O)cn1
InChIInChI=1S/C15H16N2O4/c1-10(12-5-3-2-4-6-12)17-9-11(8-16-17)7-13(14(18)19)15(20)21/h2-6,8-10,13H,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyYFZJWZZFKDGXLJ-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.82
Rot. Bonds6

About 2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanedioic acid

2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanedioic acid (PubChem CID 68505530) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanedioic acid
PubChem CID68505530
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanedioic acid
SMILESCC(c1ccccc1)n1cc(CC(C(=O)O)C(=O)O)cn1
InChIInChI=1S/C15H16N2O4/c1-10(12-5-3-2-4-6-12)17-9-11(8-16-17)7-13(14(18)19)15(20)21/h2-6,8-10,13H,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyYFZJWZZFKDGXLJ-UHFFFAOYSA-N
XLogP1.82
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanedioic acid?
The IUPAC name of 2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanedioic acid (CID 68505530) is 2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanedioic acid.
What is the SMILES notation for 2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanedioic acid?
The canonical SMILES for 2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanedioic acid is CC(c1ccccc1)n1cc(CC(C(=O)O)C(=O)O)cn1.
What is the InChIKey of 2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanedioic acid?
The InChIKey is YFZJWZZFKDGXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-10(12-5-3-2-4-6-12)17-9-11(8-16-17)7-13(14(18)19)15(20)21/h2-6,8-10,13H,7H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanedioic acid?
2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanedioic acid has a molecular weight of 288.30 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanedioic acid is sourced from PubChem (CID 68505530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).