(E)-N-(4-bromo-2-fluorophenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide

C17H18BrClFN3O — CID 18205460

IUPAC(E)-N-(4-bromo-2-fluorophenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
SMILESCc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H18BrClFN3O/c1-10(2)9-23-17(19)13(11(3)22-23)5-7-16(24)21-15-6-4-12(18)8-14(15)20/h4-8,10H,9H2,1-3H3,(H,21,24)/b7-5+
InChIKeyHOHSDSUZASYKEF-FNORWQNLSA-N
MW414.71 g/mol
LogP5.05
Rot. Bonds5

About (E)-N-(4-bromo-2-fluorophenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide

(E)-N-(4-bromo-2-fluorophenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide (PubChem CID 18205460) has the molecular formula C17H18BrClFN3O and a molecular weight of 414.71 g/mol. Its IUPAC name is (E)-N-(4-bromo-2-fluorophenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-bromo-2-fluorophenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
PubChem CID18205460
Molecular FormulaC17H18BrClFN3O
Molecular Weight414.71 g/mol
Exact Mass413.03
IUPAC Name(E)-N-(4-bromo-2-fluorophenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
SMILESCc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H18BrClFN3O/c1-10(2)9-23-17(19)13(11(3)22-23)5-7-16(24)21-15-6-4-12(18)8-14(15)20/h4-8,10H,9H2,1-3H3,(H,21,24)/b7-5+
InChIKeyHOHSDSUZASYKEF-FNORWQNLSA-N
XLogP5.05
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.71
LogP ≤ 55.05
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-chloro-4-fluorophenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 26244997
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2,5-difluorophenyl)prop-2-enamide
CID 18230743
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
CID 9370114
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3,4-difluorophenyl)prop-2-enamide
CID 26245113
(E)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 51126167
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 43000304
N-(5-acetamido-2-methoxyphenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 74493622
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 85484852
4-[[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]amino]-N-methylbenzamide
CID 9158462
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 8762851
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide
CID 46633180
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)prop-2-enamide
CID 55603922

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-bromo-2-fluorophenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-(4-bromo-2-fluorophenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide (CID 18205460) is (E)-N-(4-bromo-2-fluorophenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-bromo-2-fluorophenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-bromo-2-fluorophenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide is Cc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of (E)-N-(4-bromo-2-fluorophenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide?
The InChIKey is HOHSDSUZASYKEF-FNORWQNLSA-N. The full InChI is InChI=1S/C17H18BrClFN3O/c1-10(2)9-23-17(19)13(11(3)22-23)5-7-16(24)21-15-6-4-12(18)8-14(15)20/h4-8,10H,9H2,1-3H3,(H,21,24)/b7-5+.
What are the key properties of (E)-N-(4-bromo-2-fluorophenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide?
(E)-N-(4-bromo-2-fluorophenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide has a molecular weight of 414.71 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-bromo-2-fluorophenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 18205460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).