(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid

C20H14N2O3 — CID 805325

IUPAC(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C20H14N2O3/c23-19(24)11-10-15-13-22(16-7-2-1-3-8-16)21-20(15)18-12-14-6-4-5-9-17(14)25-18/h1-13H,(H,23,24)/b11-10+
InChIKeyRPBVHEVTQXVWDL-ZHACJKMWSA-N
MW330.34 g/mol
LogP4.38
Rot. Bonds4

About (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid

(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 805325) has the molecular formula C20H14N2O3 and a molecular weight of 330.34 g/mol. Its IUPAC name is (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
PubChem CID805325
Molecular FormulaC20H14N2O3
Molecular Weight330.34 g/mol
Exact Mass330.10
IUPAC Name(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C20H14N2O3/c23-19(24)11-10-15-13-22(16-7-2-1-3-8-16)21-20(15)18-12-14-6-4-5-9-17(14)25-18/h1-13H,(H,23,24)/b11-10+
InChIKeyRPBVHEVTQXVWDL-ZHACJKMWSA-N
XLogP4.38
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid (CID 805325) is (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid is O=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1.
What is the InChIKey of (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is RPBVHEVTQXVWDL-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H14N2O3/c23-19(24)11-10-15-13-22(16-7-2-1-3-8-16)21-20(15)18-12-14-6-4-5-9-17(14)25-18/h1-13H,(H,23,24)/b11-10+.
What are the key properties of (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 330.34 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 805325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).