(4-propan-2-ylphenyl) 3-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]propanoate

C28H28N2O2 — CID 54754354

IUPAC(4-propan-2-ylphenyl) 3-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]propanoate
SMILESCc1ccc(-c2cc(CCC(=O)Oc3ccc(C(C)C)cc3)nn2-c2ccccc2)cc1
InChIInChI=1S/C28H28N2O2/c1-20(2)22-13-16-26(17-14-22)32-28(31)18-15-24-19-27(23-11-9-21(3)10-12-23)30(29-24)25-7-5-4-6-8-25/h4-14,16-17,19-20H,15,18H2,1-3H3
InChIKeyHVEDKDPYKOZMSP-UHFFFAOYSA-N
MW424.54 g/mol
LogP6.51
Rot. Bonds7

About (4-propan-2-ylphenyl) 3-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]propanoate

(4-propan-2-ylphenyl) 3-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]propanoate (PubChem CID 54754354) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) 3-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]propanoate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) 3-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]propanoate
PubChem CID54754354
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name(4-propan-2-ylphenyl) 3-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]propanoate
SMILESCc1ccc(-c2cc(CCC(=O)Oc3ccc(C(C)C)cc3)nn2-c2ccccc2)cc1
InChIInChI=1S/C28H28N2O2/c1-20(2)22-13-16-26(17-14-22)32-28(31)18-15-24-19-27(23-11-9-21(3)10-12-23)30(29-24)25-7-5-4-6-8-25/h4-14,16-17,19-20H,15,18H2,1-3H3
InChIKeyHVEDKDPYKOZMSP-UHFFFAOYSA-N
XLogP6.51
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl) 3-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]propanoate?
The IUPAC name of (4-propan-2-ylphenyl) 3-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]propanoate (CID 54754354) is (4-propan-2-ylphenyl) 3-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]propanoate.
What is the SMILES notation for (4-propan-2-ylphenyl) 3-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]propanoate?
The canonical SMILES for (4-propan-2-ylphenyl) 3-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]propanoate is Cc1ccc(-c2cc(CCC(=O)Oc3ccc(C(C)C)cc3)nn2-c2ccccc2)cc1.
What is the InChIKey of (4-propan-2-ylphenyl) 3-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]propanoate?
The InChIKey is HVEDKDPYKOZMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-20(2)22-13-16-26(17-14-22)32-28(31)18-15-24-19-27(23-11-9-21(3)10-12-23)30(29-24)25-7-5-4-6-8-25/h4-14,16-17,19-20H,15,18H2,1-3H3.
What are the key properties of (4-propan-2-ylphenyl) 3-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]propanoate?
(4-propan-2-ylphenyl) 3-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]propanoate has a molecular weight of 424.54 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) 3-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]propanoate is sourced from PubChem (CID 54754354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).