(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]prop-2-enamide

C22H21Cl3N4O2 — CID 1132289

IUPAC(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]prop-2-enamide
SMILESCc1c(N[C@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H21Cl3N4O2/c1-15-19(20(31)29(28(15)2)17-11-7-4-8-12-17)27-21(22(23,24)25)26-18(30)14-13-16-9-5-3-6-10-16/h3-14,21,27H,1-2H3,(H,26,30)/b14-13+/t21-/m0/s1
InChIKeyWJHOZBQENXJHHU-ARKBFRDHSA-N
MW479.80 g/mol
LogP4.42
Rot. Bonds6

About (E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]prop-2-enamide

(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]prop-2-enamide (PubChem CID 1132289) has the molecular formula C22H21Cl3N4O2 and a molecular weight of 479.80 g/mol. Its IUPAC name is (E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]prop-2-enamide
PubChem CID1132289
Molecular FormulaC22H21Cl3N4O2
Molecular Weight479.80 g/mol
Exact Mass478.07
IUPAC Name(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]prop-2-enamide
SMILESCc1c(N[C@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H21Cl3N4O2/c1-15-19(20(31)29(28(15)2)17-11-7-4-8-12-17)27-21(22(23,24)25)26-18(30)14-13-16-9-5-3-6-10-16/h3-14,21,27H,1-2H3,(H,26,30)/b14-13+/t21-/m0/s1
InChIKeyWJHOZBQENXJHHU-ARKBFRDHSA-N
XLogP4.42
TPSA68.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.80
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]benzamide
CID 1105643
N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]pentanamide
CID 92643867
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)but-2-enamide
CID 75611382
3-methyl-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide
CID 1132266
methyl 2-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]benzoate
CID 35580368
3-(2-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
CID 78773635
N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 1048539
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4583375
4-methoxy-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide
CID 1132282
9-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
CID 3266318
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethylbutanamide
CID 8701756
4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1369600

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]prop-2-enamide (CID 1132289) is (E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]prop-2-enamide is Cc1c(N[C@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]prop-2-enamide?
The InChIKey is WJHOZBQENXJHHU-ARKBFRDHSA-N. The full InChI is InChI=1S/C22H21Cl3N4O2/c1-15-19(20(31)29(28(15)2)17-11-7-4-8-12-17)27-21(22(23,24)25)26-18(30)14-13-16-9-5-3-6-10-16/h3-14,21,27H,1-2H3,(H,26,30)/b14-13+/t21-/m0/s1.
What are the key properties of (E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]prop-2-enamide?
(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]prop-2-enamide has a molecular weight of 479.80 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]prop-2-enamide is sourced from PubChem (CID 1132289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).