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

C15H17Cl3N4O2 — CID 3096930

IUPACN-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide
SMILESCC(=O)NC(Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C15H17Cl3N4O2/c1-9-12(20-14(15(16,17)18)19-10(2)23)13(24)22(21(9)3)11-7-5-4-6-8-11/h4-8,14,20H,1-3H3,(H,19,23)
InChIKeyRKKVXVWEVRKSHH-UHFFFAOYSA-N
MW391.69 g/mol
LogP2.73
Rot. Bonds4

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

N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide (PubChem CID 3096930) has the molecular formula C15H17Cl3N4O2 and a molecular weight of 391.69 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide
PubChem CID3096930
Molecular FormulaC15H17Cl3N4O2
Molecular Weight391.69 g/mol
Exact Mass390.04
IUPAC NameN-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide
SMILESCC(=O)NC(Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C15H17Cl3N4O2/c1-9-12(20-14(15(16,17)18)19-10(2)23)13(24)22(21(9)3)11-7-5-4-6-8-11/h4-8,14,20H,1-3H3,(H,19,23)
InChIKeyRKKVXVWEVRKSHH-UHFFFAOYSA-N
XLogP2.73
TPSA68.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.69
LogP ≤ 52.73
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

Methylaminoantipyrine
CID 10618
Ramifenazone
CID 5037
4-Acetylaminoantipyrine
CID 65743
N-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-(dimethylamino)propanamide
CID 107150
Ramifenazone hydrochloride
CID 83592
1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-phenylurea
CID 735751
1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)urea
CID 797020
N-{2,2,2-Trichloro-1-[3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-thioureido]-ethyl}-propionamide
CID 2830531
N-(ethylcarbamoyl)-2-(N-methylanilino)acetamide
CID 2608330
N'-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N-methyl-N-phenylurea
CID 2945312
N-(2-chlorophenyl)-N'-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)urea
CID 2054164
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N'-(3-fluorophenyl)urea
CID 287146

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide?
The IUPAC name of N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide (CID 3096930) is N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide is CC(=O)NC(Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide?
The InChIKey is RKKVXVWEVRKSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl3N4O2/c1-9-12(20-14(15(16,17)18)19-10(2)23)13(24)22(21(9)3)11-7-5-4-6-8-11/h4-8,14,20H,1-3H3,(H,19,23).
What are the key properties of N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide?
N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide has a molecular weight of 391.69 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide is sourced from PubChem (CID 3096930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).