(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-hydroxyphenyl)prop-2-enamide

C19H16FN3O2 — CID 69210558

IUPAC(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCn1ncc(/C=C/C(=O)Nc2ccc(O)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O2/c1-23-19(13-2-5-15(20)6-3-13)14(12-21-23)4-11-18(25)22-16-7-9-17(24)10-8-16/h2-12,24H,1H3,(H,22,25)/b11-4+
InChIKeyFDUFJNVUGKFJKX-NYYWCZLTSA-N
MW337.35 g/mol
LogP3.58
Rot. Bonds4

About (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-hydroxyphenyl)prop-2-enamide

(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 69210558) has the molecular formula C19H16FN3O2 and a molecular weight of 337.35 g/mol. Its IUPAC name is (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-hydroxyphenyl)prop-2-enamide
PubChem CID69210558
Molecular FormulaC19H16FN3O2
Molecular Weight337.35 g/mol
Exact Mass337.12
IUPAC Name(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCn1ncc(/C=C/C(=O)Nc2ccc(O)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O2/c1-23-19(13-2-5-15(20)6-3-13)14(12-21-23)4-11-18(25)22-16-7-9-17(24)10-8-16/h2-12,24H,1H3,(H,22,25)/b11-4+
InChIKeyFDUFJNVUGKFJKX-NYYWCZLTSA-N
XLogP3.58
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-hydroxyphenyl)prop-2-enamide (CID 69210558) is (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-hydroxyphenyl)prop-2-enamide is Cn1ncc(/C=C/C(=O)Nc2ccc(O)cc2)c1-c1ccc(F)cc1.
What is the InChIKey of (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is FDUFJNVUGKFJKX-NYYWCZLTSA-N. The full InChI is InChI=1S/C19H16FN3O2/c1-23-19(13-2-5-15(20)6-3-13)14(12-21-23)4-11-18(25)22-16-7-9-17(24)10-8-16/h2-12,24H,1H3,(H,22,25)/b11-4+.
What are the key properties of (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-hydroxyphenyl)prop-2-enamide?
(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 337.35 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 69210558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).