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

C19H16N2O2 — CID 882269

IUPAC(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)O)cc1
InChIInChI=1S/C19H16N2O2/c1-14-7-9-15(10-8-14)19-16(11-12-18(22)23)13-21(20-19)17-5-3-2-4-6-17/h2-13H,1H3,(H,22,23)/b12-11+
InChIKeyVKOYKKRRVGLIMR-VAWYXSNFSA-N
MW304.35 g/mol
LogP3.95
Rot. Bonds4

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

(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 882269) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
PubChem CID882269
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)O)cc1
InChIInChI=1S/C19H16N2O2/c1-14-7-9-15(10-8-14)19-16(11-12-18(22)23)13-21(20-19)17-5-3-2-4-6-17/h2-13H,1H3,(H,22,23)/b12-11+
InChIKeyVKOYKKRRVGLIMR-VAWYXSNFSA-N
XLogP3.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid (CID 882269) is (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is VKOYKKRRVGLIMR-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H16N2O2/c1-14-7-9-15(10-8-14)19-16(11-12-18(22)23)13-21(20-19)17-5-3-2-4-6-17/h2-13H,1H3,(H,22,23)/b12-11+.
What are the key properties of (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 304.35 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 882269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).