N-[(1R)-2,2,2-trichloro-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]ethyl]acetamide

C14H14Cl3N3O2 — CID 98158170

IUPACN-[(1R)-2,2,2-trichloro-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]ethyl]acetamide
SMILESCC(=O)N[C@H]([C@H]1C(=O)N(c2ccccc2)N=C1C)C(Cl)(Cl)Cl
InChIInChI=1S/C14H14Cl3N3O2/c1-8-11(12(14(15,16)17)18-9(2)21)13(22)20(19-8)10-6-4-3-5-7-10/h3-7,11-12H,1-2H3,(H,18,21)/t11-,12+/m0/s1
InChIKeyXUGLJOPWBSXNND-NWDGAFQWSA-N
MW362.64 g/mol
LogP2.90
Rot. Bonds3

About N-[(1R)-2,2,2-trichloro-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]ethyl]acetamide

N-[(1R)-2,2,2-trichloro-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]ethyl]acetamide (PubChem CID 98158170) has the molecular formula C14H14Cl3N3O2 and a molecular weight of 362.64 g/mol. Its IUPAC name is N-[(1R)-2,2,2-trichloro-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-2,2,2-trichloro-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]ethyl]acetamide
PubChem CID98158170
Molecular FormulaC14H14Cl3N3O2
Molecular Weight362.64 g/mol
Exact Mass361.02
IUPAC NameN-[(1R)-2,2,2-trichloro-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]ethyl]acetamide
SMILESCC(=O)N[C@H]([C@H]1C(=O)N(c2ccccc2)N=C1C)C(Cl)(Cl)Cl
InChIInChI=1S/C14H14Cl3N3O2/c1-8-11(12(14(15,16)17)18-9(2)21)13(22)20(19-8)10-6-4-3-5-7-10/h3-7,11-12H,1-2H3,(H,18,21)/t11-,12+/m0/s1
InChIKeyXUGLJOPWBSXNND-NWDGAFQWSA-N
XLogP2.90
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.64
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[(2-hydroxyphenyl)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124807573
N-[(E)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide
CID 21230929
4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate
CID 19354458
N-[(4R)-4-chloro-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetamide
CID 98157977
4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 15787923
(4R)-5-methyl-4-[[(4R)-3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-phenylmethyl]-2-(4-methylphenyl)-4H-pyrazol-3-one
CID 98152479
(4S)-4-[(S)-(N-hydroxyanilino)-phenylmethyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 6558171
(4S)-4-[(3-hydroxyphenyl)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 1131385
4-(2,2-diphenylacetyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 86205937
(4R)-4-[bis[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 51563584
4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 43835372
2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 2737759

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2,2-trichloro-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]ethyl]acetamide?
The IUPAC name of N-[(1R)-2,2,2-trichloro-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]ethyl]acetamide (CID 98158170) is N-[(1R)-2,2,2-trichloro-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]ethyl]acetamide.
What is the SMILES notation for N-[(1R)-2,2,2-trichloro-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]ethyl]acetamide?
The canonical SMILES for N-[(1R)-2,2,2-trichloro-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]ethyl]acetamide is CC(=O)N[C@H]([C@H]1C(=O)N(c2ccccc2)N=C1C)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1R)-2,2,2-trichloro-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]ethyl]acetamide?
The InChIKey is XUGLJOPWBSXNND-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H14Cl3N3O2/c1-8-11(12(14(15,16)17)18-9(2)21)13(22)20(19-8)10-6-4-3-5-7-10/h3-7,11-12H,1-2H3,(H,18,21)/t11-,12+/m0/s1.
What are the key properties of N-[(1R)-2,2,2-trichloro-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]ethyl]acetamide?
N-[(1R)-2,2,2-trichloro-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]ethyl]acetamide has a molecular weight of 362.64 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,2,2-trichloro-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]ethyl]acetamide is sourced from PubChem (CID 98158170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).