(E)-2,3-dichloro-N-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide

C16H14Cl2F3N3O — CID 129060915

IUPAC(E)-2,3-dichloro-N-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide
SMILESCCc1cnn(-c2ccc(NC(=O)/C(Cl)=C(/C)Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C16H14Cl2F3N3O/c1-3-10-8-22-24(14(10)16(19,20)21)12-6-4-11(5-7-12)23-15(25)13(18)9(2)17/h4-8H,3H2,1-2H3,(H,23,25)/b13-9+
InChIKeyJCCRJVCKJGKEAH-UKTHLTGXSA-N
MW392.21 g/mol
LogP5.10
Rot. Bonds4

About (E)-2,3-dichloro-N-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide

(E)-2,3-dichloro-N-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide (PubChem CID 129060915) has the molecular formula C16H14Cl2F3N3O and a molecular weight of 392.21 g/mol. Its IUPAC name is (E)-2,3-dichloro-N-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-2,3-dichloro-N-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide
PubChem CID129060915
Molecular FormulaC16H14Cl2F3N3O
Molecular Weight392.21 g/mol
Exact Mass391.05
IUPAC Name(E)-2,3-dichloro-N-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide
SMILESCCc1cnn(-c2ccc(NC(=O)/C(Cl)=C(/C)Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C16H14Cl2F3N3O/c1-3-10-8-22-24(14(10)16(19,20)21)12-6-4-11(5-7-12)23-15(25)13(18)9(2)17/h4-8H,3H2,1-2H3,(H,23,25)/b13-9+
InChIKeyJCCRJVCKJGKEAH-UKTHLTGXSA-N
XLogP5.10
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.21
LogP ≤ 55.10
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

4-ethyl-1-(4-ethynylphenyl)-5-(trifluoromethyl)pyrazole
CID 153436157
2-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetic acid
CID 82527752
1-(4-chlorophenyl)-N-[4-(2-methylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46669190
2-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethynyl-trimethylsilane
CID 153436168
methyl N-[4-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]carbamate
CID 55804670
4-(chloromethyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole
CID 66438359
ethyl 1-[4-[(2-aminoacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119293966
N-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2807979
1-(4-chlorophenyl)-N-[4-(furan-2-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46536598
N-(3-acetamidophenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18270790
1-[4-(2-acetamidopropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 119227099
ethyl 1-[4-[(6-methylpyridine-2-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074523

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dichloro-N-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide?
The IUPAC name of (E)-2,3-dichloro-N-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide (CID 129060915) is (E)-2,3-dichloro-N-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide.
What is the SMILES notation for (E)-2,3-dichloro-N-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide?
The canonical SMILES for (E)-2,3-dichloro-N-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide is CCc1cnn(-c2ccc(NC(=O)/C(Cl)=C(/C)Cl)cc2)c1C(F)(F)F.
What is the InChIKey of (E)-2,3-dichloro-N-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide?
The InChIKey is JCCRJVCKJGKEAH-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H14Cl2F3N3O/c1-3-10-8-22-24(14(10)16(19,20)21)12-6-4-11(5-7-12)23-15(25)13(18)9(2)17/h4-8H,3H2,1-2H3,(H,23,25)/b13-9+.
What are the key properties of (E)-2,3-dichloro-N-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide?
(E)-2,3-dichloro-N-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide has a molecular weight of 392.21 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dichloro-N-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide is sourced from PubChem (CID 129060915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).