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

C18H14N2O3 — CID 46906269

IUPAC(E)-3-[1-(4-hydroxyphenyl)-3-phenylpyrazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn(-c2ccc(O)cc2)nc1-c1ccccc1
InChIInChI=1S/C18H14N2O3/c21-16-9-7-15(8-10-16)20-12-14(6-11-17(22)23)18(19-20)13-4-2-1-3-5-13/h1-12,21H,(H,22,23)/b11-6+
InChIKeyATBSZRJCZUWHAD-IZZDOVSWSA-N
MW306.32 g/mol
LogP3.34
Rot. Bonds4

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

(E)-3-[1-(4-hydroxyphenyl)-3-phenylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 46906269) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is (E)-3-[1-(4-hydroxyphenyl)-3-phenylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(4-hydroxyphenyl)-3-phenylpyrazol-4-yl]prop-2-enoic acid
PubChem CID46906269
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name(E)-3-[1-(4-hydroxyphenyl)-3-phenylpyrazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn(-c2ccc(O)cc2)nc1-c1ccccc1
InChIInChI=1S/C18H14N2O3/c21-16-9-7-15(8-10-16)20-12-14(6-11-17(22)23)18(19-20)13-4-2-1-3-5-13/h1-12,21H,(H,22,23)/b11-6+
InChIKeyATBSZRJCZUWHAD-IZZDOVSWSA-N
XLogP3.34
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.34
H-Bond Donors ≤ 52
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-[1-(4-hydroxyphenyl)-3-phenylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(4-hydroxyphenyl)-3-phenylpyrazol-4-yl]prop-2-enoic acid (CID 46906269) is (E)-3-[1-(4-hydroxyphenyl)-3-phenylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(4-hydroxyphenyl)-3-phenylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(4-hydroxyphenyl)-3-phenylpyrazol-4-yl]prop-2-enoic acid is O=C(O)/C=C/c1cn(-c2ccc(O)cc2)nc1-c1ccccc1.
What is the InChIKey of (E)-3-[1-(4-hydroxyphenyl)-3-phenylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is ATBSZRJCZUWHAD-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H14N2O3/c21-16-9-7-15(8-10-16)20-12-14(6-11-17(22)23)18(19-20)13-4-2-1-3-5-13/h1-12,21H,(H,22,23)/b11-6+.
What are the key properties of (E)-3-[1-(4-hydroxyphenyl)-3-phenylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[1-(4-hydroxyphenyl)-3-phenylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 306.32 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-hydroxyphenyl)-3-phenylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 46906269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).