(E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

C26H22FN3O — CID 2558829

IUPAC(E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCc1cc(C)cc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c1
InChIInChI=1S/C26H22FN3O/c1-18-14-19(2)16-23(15-18)28-25(31)13-10-21-17-30(24-6-4-3-5-7-24)29-26(21)20-8-11-22(27)12-9-20/h3-17H,1-2H3,(H,28,31)/b13-10+
InChIKeyPHQNTQCSHGREHN-JLHYYAGUSA-N
MW411.48 g/mol
LogP5.95
Rot. Bonds5

About (E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

(E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 2558829) has the molecular formula C26H22FN3O and a molecular weight of 411.48 g/mol. Its IUPAC name is (E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
PubChem CID2558829
Molecular FormulaC26H22FN3O
Molecular Weight411.48 g/mol
Exact Mass411.17
IUPAC Name(E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCc1cc(C)cc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c1
InChIInChI=1S/C26H22FN3O/c1-18-14-19(2)16-23(15-18)28-25(31)13-10-21-17-30(24-6-4-3-5-7-24)29-26(21)20-8-11-22(27)12-9-20/h3-17H,1-2H3,(H,28,31)/b13-10+
InChIKeyPHQNTQCSHGREHN-JLHYYAGUSA-N
XLogP5.95
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.95
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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Related Compounds

1-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(4-methylphenyl)urea
CID 156597868
1-(4-bromophenyl)-3-[[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]urea
CID 162396028
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2360671
(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(3-sulfamoylphenyl)prop-2-enamide
CID 6235662
(Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 2282682
3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 4836554
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9300145
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-pentan-3-ylprop-2-enamide
CID 5206073
(E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 16609296
3-[[(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-2,2-dimethylpropanamide
CID 60555560
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 76877643
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 60590626

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 2558829) is (E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is Cc1cc(C)cc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c1.
What is the InChIKey of (E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is PHQNTQCSHGREHN-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H22FN3O/c1-18-14-19(2)16-23(15-18)28-25(31)13-10-21-17-30(24-6-4-3-5-7-24)29-26(21)20-8-11-22(27)12-9-20/h3-17H,1-2H3,(H,28,31)/b13-10+.
What are the key properties of (E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
(E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 411.48 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 2558829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).