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

C15H16Cl3FN4O2 — CID 2830541

IUPAC2-fluoro-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide
SMILESCc1c(NC(NC(=O)CF)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C15H16Cl3FN4O2/c1-9-12(21-14(15(16,17)18)20-11(24)8-19)13(25)23(22(9)2)10-6-4-3-5-7-10/h3-7,14,21H,8H2,1-2H3,(H,20,24)
InChIKeyCZBRGIQLLRWLSK-UHFFFAOYSA-N
MW409.68 g/mol
LogP2.68
Rot. Bonds5

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

2-fluoro-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide (PubChem CID 2830541) has the molecular formula C15H16Cl3FN4O2 and a molecular weight of 409.68 g/mol. Its IUPAC name is 2-fluoro-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide.

Molecular Properties

Compound Name2-fluoro-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide
PubChem CID2830541
Molecular FormulaC15H16Cl3FN4O2
Molecular Weight409.68 g/mol
Exact Mass408.03
IUPAC Name2-fluoro-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide
SMILESCc1c(NC(NC(=O)CF)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C15H16Cl3FN4O2/c1-9-12(21-14(15(16,17)18)20-11(24)8-19)13(25)23(22(9)2)10-6-4-3-5-7-10/h3-7,14,21H,8H2,1-2H3,(H,20,24)
InChIKeyCZBRGIQLLRWLSK-UHFFFAOYSA-N
XLogP2.68
TPSA68.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.68
LogP ≤ 52.68
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

Ramifenazone
CID 5037
Ramifenazone hydrochloride
CID 83592
1-(2,4-difluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)urea
CID 2211632
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'-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N-methyl-N-phenylurea
CID 2945312
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N'-(3-fluorophenyl)urea
CID 287146
1-(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-ethylthiourea
CID 754098
4-(2-(Dimethylamino)acetamido)antipyrine
CID 42905
3-methyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]butanamide
CID 3609780
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)azepane-1-carboxamide
CID 649210

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide?
The IUPAC name of 2-fluoro-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide (CID 2830541) is 2-fluoro-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-fluoro-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide?
The canonical SMILES for 2-fluoro-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide is Cc1c(NC(NC(=O)CF)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-fluoro-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide?
The InChIKey is CZBRGIQLLRWLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl3FN4O2/c1-9-12(21-14(15(16,17)18)20-11(24)8-19)13(25)23(22(9)2)10-6-4-3-5-7-10/h3-7,14,21H,8H2,1-2H3,(H,20,24).
What are the key properties of 2-fluoro-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide?
2-fluoro-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide has a molecular weight of 409.68 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide is sourced from PubChem (CID 2830541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).