(E)-N-(2-bromo-4-fluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide

C20H17BrFN3O — CID 52653662

IUPAC(E)-N-(2-bromo-4-fluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)Nc1ccc(F)cc1Br
InChIInChI=1S/C20H17BrFN3O/c1-13-17(14(2)25(24-13)16-6-4-3-5-7-16)9-11-20(26)23-19-10-8-15(22)12-18(19)21/h3-12H,1-2H3,(H,23,26)/b11-9+
InChIKeyJHMBOLYGGOOZPO-PKNBQFBNSA-N
MW414.28 g/mol
LogP5.04
Rot. Bonds4

About (E)-N-(2-bromo-4-fluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide

(E)-N-(2-bromo-4-fluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 52653662) has the molecular formula C20H17BrFN3O and a molecular weight of 414.28 g/mol. Its IUPAC name is (E)-N-(2-bromo-4-fluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-bromo-4-fluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID52653662
Molecular FormulaC20H17BrFN3O
Molecular Weight414.28 g/mol
Exact Mass413.05
IUPAC Name(E)-N-(2-bromo-4-fluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)Nc1ccc(F)cc1Br
InChIInChI=1S/C20H17BrFN3O/c1-13-17(14(2)25(24-13)16-6-4-3-5-7-16)9-11-20(26)23-19-10-8-15(22)12-18(19)21/h3-12H,1-2H3,(H,23,26)/b11-9+
InChIKeyJHMBOLYGGOOZPO-PKNBQFBNSA-N
XLogP5.04
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.28
LogP ≤ 55.04
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

(E)-N-(2,4-difluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26359677
(E)-N-(2-bromophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26719106
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-fluorophenyl)prop-2-enamide
CID 26086463
(E)-N-(5-fluoro-2-methylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 7961498
(E)-N-[2-(difluoromethoxy)phenyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26894983
N-(2-bromo-4-fluorophenyl)-3-phenylprop-2-enamide
CID 74868716
S-[2-[[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56579927
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enamide
CID 94145652
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
CID 78837252
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 26914489
N-(3,4-dichlorophenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 4968997
(E)-N-(5-chloro-2-methoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 8763394

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-bromo-4-fluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2-bromo-4-fluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide (CID 52653662) is (E)-N-(2-bromo-4-fluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-bromo-4-fluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-bromo-4-fluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)Nc1ccc(F)cc1Br.
What is the InChIKey of (E)-N-(2-bromo-4-fluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is JHMBOLYGGOOZPO-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H17BrFN3O/c1-13-17(14(2)25(24-13)16-6-4-3-5-7-16)9-11-20(26)23-19-10-8-15(22)12-18(19)21/h3-12H,1-2H3,(H,23,26)/b11-9+.
What are the key properties of (E)-N-(2-bromo-4-fluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-N-(2-bromo-4-fluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 414.28 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-bromo-4-fluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 52653662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).