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

C21H21Cl3N4O2 — CID 3096956

IUPAC2-phenyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide
SMILESCc1c(NC(NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H21Cl3N4O2/c1-14-18(19(30)28(27(14)2)16-11-7-4-8-12-16)26-20(21(22,23)24)25-17(29)13-15-9-5-3-6-10-15/h3-12,20,26H,13H2,1-2H3,(H,25,29)
InChIKeyPUYXJLVIHLVCBW-UHFFFAOYSA-N
MW467.78 g/mol
LogP3.95
Rot. Bonds6

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

2-phenyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide (PubChem CID 3096956) has the molecular formula C21H21Cl3N4O2 and a molecular weight of 467.78 g/mol. Its IUPAC name is 2-phenyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide.

Molecular Properties

Compound Name2-phenyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide
PubChem CID3096956
Molecular FormulaC21H21Cl3N4O2
Molecular Weight467.78 g/mol
Exact Mass466.07
IUPAC Name2-phenyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide
SMILESCc1c(NC(NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H21Cl3N4O2/c1-14-18(19(30)28(27(14)2)16-11-7-4-8-12-16)26-20(21(22,23)24)25-17(29)13-15-9-5-3-6-10-15/h3-12,20,26H,13H2,1-2H3,(H,25,29)
InChIKeyPUYXJLVIHLVCBW-UHFFFAOYSA-N
XLogP3.95
TPSA68.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.78
LogP ≤ 53.95
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'}

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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
(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
N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]pentanamide
CID 92643867
2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 818335
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 2386609
N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 1048539
2-(benzylamino)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoic acid
CID 16800079
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
2-benzylsulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 2899652
3-(4-chlorophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 16574621
methyl 5-amino-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-5-oxopentanoate
CID 78299893

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide?
The IUPAC name of 2-phenyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide (CID 3096956) is 2-phenyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide.
What is the SMILES notation for 2-phenyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide?
The canonical SMILES for 2-phenyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide is Cc1c(NC(NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-phenyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide?
The InChIKey is PUYXJLVIHLVCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3N4O2/c1-14-18(19(30)28(27(14)2)16-11-7-4-8-12-16)26-20(21(22,23)24)25-17(29)13-15-9-5-3-6-10-15/h3-12,20,26H,13H2,1-2H3,(H,25,29).
What are the key properties of 2-phenyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide?
2-phenyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide has a molecular weight of 467.78 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide is sourced from PubChem (CID 3096956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).