(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide

C23H23FN4O2 — CID 9300145

IUPAC(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
SMILESCC(C)NC(=O)CNC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C23H23FN4O2/c1-16(2)26-22(30)14-25-21(29)13-10-18-15-28(20-6-4-3-5-7-20)27-23(18)17-8-11-19(24)12-9-17/h3-13,15-16H,14H2,1-2H3,(H,25,29)(H,26,30)/b13-10+
InChIKeyMRULFDCMFBZEKA-JLHYYAGUSA-N
MW406.46 g/mol
LogP3.33
Rot. Bonds7

About (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide

(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide (PubChem CID 9300145) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
PubChem CID9300145
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
SMILESCC(C)NC(=O)CNC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C23H23FN4O2/c1-16(2)26-22(30)14-25-21(29)13-10-18-15-28(20-6-4-3-5-7-20)27-23(18)17-8-11-19(24)12-9-17/h3-13,15-16H,14H2,1-2H3,(H,25,29)(H,26,30)/b13-10+
InChIKeyMRULFDCMFBZEKA-JLHYYAGUSA-N
XLogP3.33
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.33
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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Related Compounds

(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9475514
3-[[(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-2,2-dimethylpropanamide
CID 60555560
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 2423996
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 7924061
3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]prop-2-enamide
CID 72684598
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2360671
(E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2558829
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-pentan-3-ylprop-2-enamide
CID 5206073
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 8820363
(E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 16609296
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)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide (CID 9300145) is (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide is CC(C)NC(=O)CNC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The InChIKey is MRULFDCMFBZEKA-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-16(2)26-22(30)14-25-21(29)13-10-18-15-28(20-6-4-3-5-7-20)27-23(18)17-8-11-19(24)12-9-17/h3-13,15-16H,14H2,1-2H3,(H,25,29)(H,26,30)/b13-10+.
What are the key properties of (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide has a molecular weight of 406.46 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 9300145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).