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

C20H19Cl3N4O2 — CID 1105643

IUPACN-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]benzamide
SMILESCc1c(N[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H19Cl3N4O2/c1-13-16(18(29)27(26(13)2)15-11-7-4-8-12-15)24-19(20(21,22)23)25-17(28)14-9-5-3-6-10-14/h3-12,19,24H,1-2H3,(H,25,28)/t19-/m0/s1
InChIKeyHNKCRSOXDGVYPZ-IBGZPJMESA-N
MW453.76 g/mol
LogP4.02
Rot. Bonds5

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

N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]benzamide (PubChem CID 1105643) has the molecular formula C20H19Cl3N4O2 and a molecular weight of 453.76 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]benzamide
PubChem CID1105643
Molecular FormulaC20H19Cl3N4O2
Molecular Weight453.76 g/mol
Exact Mass452.06
IUPAC NameN-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]benzamide
SMILESCc1c(N[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H19Cl3N4O2/c1-13-16(18(29)27(26(13)2)15-11-7-4-8-12-15)24-19(20(21,22)23)25-17(28)14-9-5-3-6-10-14/h3-12,19,24H,1-2H3,(H,25,28)/t19-/m0/s1
InChIKeyHNKCRSOXDGVYPZ-IBGZPJMESA-N
XLogP4.02
TPSA68.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.76
LogP ≤ 54.02
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

2-phenyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide
CID 3096956
(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
3-methyl-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide
CID 1132266
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
4-methoxy-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide
CID 1132282
2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 818335
N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 1048539
3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 789711
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2R)-2-benzamido-3-methylbutanoate
CID 2412110
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4583375
methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]benzoate
CID 26908983
N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]pentanamide
CID 92643867

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]benzamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]benzamide (CID 1105643) is N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]benzamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]benzamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]benzamide is Cc1c(N[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]benzamide?
The InChIKey is HNKCRSOXDGVYPZ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H19Cl3N4O2/c1-13-16(18(29)27(26(13)2)15-11-7-4-8-12-15)24-19(20(21,22)23)25-17(28)14-9-5-3-6-10-14/h3-12,19,24H,1-2H3,(H,25,28)/t19-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]benzamide?
N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]benzamide has a molecular weight of 453.76 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]benzamide is sourced from PubChem (CID 1105643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).