3-[[(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-2,2-dimethylpropanamide

C23H23FN4O2 — CID 60555560

IUPAC3-[[(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-2,2-dimethylpropanamide
SMILESCC(C)(CNC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(N)=O
InChIInChI=1S/C23H23FN4O2/c1-23(2,22(25)30)15-26-20(29)13-10-17-14-28(19-6-4-3-5-7-19)27-21(17)16-8-11-18(24)12-9-16/h3-14H,15H2,1-2H3,(H2,25,30)(H,26,29)/b13-10+
InChIKeyJFVMKHQTTSNMMZ-JLHYYAGUSA-N
MW406.46 g/mol
LogP3.32
Rot. Bonds7

About 3-[[(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-2,2-dimethylpropanamide

3-[[(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-2,2-dimethylpropanamide (PubChem CID 60555560) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-[[(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[[(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-2,2-dimethylpropanamide
PubChem CID60555560
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name3-[[(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-2,2-dimethylpropanamide
SMILESCC(C)(CNC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(N)=O
InChIInChI=1S/C23H23FN4O2/c1-23(2,22(25)30)15-26-20(29)13-10-17-14-28(19-6-4-3-5-7-19)27-21(17)16-8-11-18(24)12-9-16/h3-14H,15H2,1-2H3,(H2,25,30)(H,26,29)/b13-10+
InChIKeyJFVMKHQTTSNMMZ-JLHYYAGUSA-N
XLogP3.32
TPSA90.01 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 ≤ 53.32
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]prop-2-enamide
CID 2360671
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9300145
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 2423996
3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide
CID 76868399
(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)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2558829
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 76877643
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 8820363
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 60590626
ethyl N-[2-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]ethyl]carbamate
CID 56557533
(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2360790

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-2,2-dimethylpropanamide?
The IUPAC name of 3-[[(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-2,2-dimethylpropanamide (CID 60555560) is 3-[[(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[[(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[[(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-2,2-dimethylpropanamide is CC(C)(CNC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(N)=O.
What is the InChIKey of 3-[[(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-2,2-dimethylpropanamide?
The InChIKey is JFVMKHQTTSNMMZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-23(2,22(25)30)15-26-20(29)13-10-17-14-28(19-6-4-3-5-7-19)27-21(17)16-8-11-18(24)12-9-16/h3-14H,15H2,1-2H3,(H2,25,30)(H,26,29)/b13-10+.
What are the key properties of 3-[[(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-2,2-dimethylpropanamide?
3-[[(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-2,2-dimethylpropanamide has a molecular weight of 406.46 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-2,2-dimethylpropanamide is sourced from PubChem (CID 60555560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).