(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide

C18H17Cl2F3N4O2 — CID 55924142

IUPAC(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/C(=O)NCC(=O)NCC(F)(F)F
InChIInChI=1S/C18H17Cl2F3N4O2/c1-11-14(6-7-15(28)24-8-16(29)25-10-18(21,22)23)17(20)27(26-11)9-12-2-4-13(19)5-3-12/h2-7H,8-10H2,1H3,(H,24,28)(H,25,29)/b7-6+
InChIKeyFFWOHHQKVYYDPS-VOTSOKGWSA-N
MW449.26 g/mol
LogP3.35
Rot. Bonds7

About (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide

(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide (PubChem CID 55924142) has the molecular formula C18H17Cl2F3N4O2 and a molecular weight of 449.26 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide
PubChem CID55924142
Molecular FormulaC18H17Cl2F3N4O2
Molecular Weight449.26 g/mol
Exact Mass448.07
IUPAC Name(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/C(=O)NCC(=O)NCC(F)(F)F
InChIInChI=1S/C18H17Cl2F3N4O2/c1-11-14(6-7-15(28)24-8-16(29)25-10-18(21,22)23)17(20)27(26-11)9-12-2-4-13(19)5-3-12/h2-7H,8-10H2,1H3,(H,24,28)(H,25,29)/b7-6+
InChIKeyFFWOHHQKVYYDPS-VOTSOKGWSA-N
XLogP3.35
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.26
LogP ≤ 53.35
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)-N-butan-2-yl-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide
CID 55334914
(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide
CID 39897463
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(3-hydroxypropyl)prop-2-enamide
CID 78854709
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 9087844
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-propylprop-2-enamide
CID 25393440
3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide
CID 76866163
2-oxopropyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2499303
N-(2-amino-2-oxoethyl)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide
CID 78820089
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
CID 33426934
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 110000927
3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 76871043
(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 55343601

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide (CID 55924142) is (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide is Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/C(=O)NCC(=O)NCC(F)(F)F.
What is the InChIKey of (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide?
The InChIKey is FFWOHHQKVYYDPS-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H17Cl2F3N4O2/c1-11-14(6-7-15(28)24-8-16(29)25-10-18(21,22)23)17(20)27(26-11)9-12-2-4-13(19)5-3-12/h2-7H,8-10H2,1H3,(H,24,28)(H,25,29)/b7-6+.
What are the key properties of (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide?
(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide has a molecular weight of 449.26 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 55924142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).