3-[[(2,2-dichloroacetyl)-ethylamino]methyl]-N-(3-fluorophenyl)-1-phenylpyrazole-4-carboxamide

C21H19Cl2FN4O2 — CID 149497137

IUPAC3-[[(2,2-dichloroacetyl)-ethylamino]methyl]-N-(3-fluorophenyl)-1-phenylpyrazole-4-carboxamide
SMILESCCN(Cc1nn(-c2ccccc2)cc1C(=O)Nc1cccc(F)c1)C(=O)C(Cl)Cl
InChIInChI=1S/C21H19Cl2FN4O2/c1-2-27(21(30)19(22)23)13-18-17(12-28(26-18)16-9-4-3-5-10-16)20(29)25-15-8-6-7-14(24)11-15/h3-12,19H,2,13H2,1H3,(H,25,29)
InChIKeyZGGMSUURZWLFJJ-UHFFFAOYSA-N
MW449.31 g/mol
LogP4.42
Rot. Bonds7

About 3-[[(2,2-dichloroacetyl)-ethylamino]methyl]-N-(3-fluorophenyl)-1-phenylpyrazole-4-carboxamide

3-[[(2,2-dichloroacetyl)-ethylamino]methyl]-N-(3-fluorophenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 149497137) has the molecular formula C21H19Cl2FN4O2 and a molecular weight of 449.31 g/mol. Its IUPAC name is 3-[[(2,2-dichloroacetyl)-ethylamino]methyl]-N-(3-fluorophenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[[(2,2-dichloroacetyl)-ethylamino]methyl]-N-(3-fluorophenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID149497137
Molecular FormulaC21H19Cl2FN4O2
Molecular Weight449.31 g/mol
Exact Mass448.09
IUPAC Name3-[[(2,2-dichloroacetyl)-ethylamino]methyl]-N-(3-fluorophenyl)-1-phenylpyrazole-4-carboxamide
SMILESCCN(Cc1nn(-c2ccccc2)cc1C(=O)Nc1cccc(F)c1)C(=O)C(Cl)Cl
InChIInChI=1S/C21H19Cl2FN4O2/c1-2-27(21(30)19(22)23)13-18-17(12-28(26-18)16-9-4-3-5-10-16)20(29)25-15-8-6-7-14(24)11-15/h3-12,19H,2,13H2,1H3,(H,25,29)
InChIKeyZGGMSUURZWLFJJ-UHFFFAOYSA-N
XLogP4.42
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2,2-dichloroacetyl)phenyl]-N-(3-fluorophenyl)-1-(4-isocyanophenyl)pyrazole-4-carboxamide
CID 159828188
N-(3-chlorophenyl)-1-phenyl-3-pyridin-4-ylpyrazole-4-carboxamide
CID 166184461
3-methylsulfanyl-N,1-diphenylpyrazole-4-carboxamide
CID 2822576
4-N,4-N-diethyl-2-N-(3-fluorophenyl)pyridine-2,4-dicarboxamide
CID 109088860
6-N-benzyl-2-N-(3-fluorophenyl)-6-N-propan-2-ylpyridine-2,6-dicarboxamide
CID 109099326
N-ethyl-N-[(3-fluorophenyl)methyl]-1-phenylpyrazole-4-carboxamide
CID 18116117
1-ethyl-3-(3-fluorophenyl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]urea
CID 39854669
3-(3,4-dimethylphenyl)-N-[3-(hydroxymethyl)phenyl]-1-phenylpyrazole-4-carboxamide
CID 9162880
1-benzyl-5-chloro-N-(3-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 9042502
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8644203
1-N,1-N-diethyl-3-N-(3-fluorophenyl)imidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109070950
N-(3-acetamidophenyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282160

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,2-dichloroacetyl)-ethylamino]methyl]-N-(3-fluorophenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-[[(2,2-dichloroacetyl)-ethylamino]methyl]-N-(3-fluorophenyl)-1-phenylpyrazole-4-carboxamide (CID 149497137) is 3-[[(2,2-dichloroacetyl)-ethylamino]methyl]-N-(3-fluorophenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-[[(2,2-dichloroacetyl)-ethylamino]methyl]-N-(3-fluorophenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-[[(2,2-dichloroacetyl)-ethylamino]methyl]-N-(3-fluorophenyl)-1-phenylpyrazole-4-carboxamide is CCN(Cc1nn(-c2ccccc2)cc1C(=O)Nc1cccc(F)c1)C(=O)C(Cl)Cl.
What is the InChIKey of 3-[[(2,2-dichloroacetyl)-ethylamino]methyl]-N-(3-fluorophenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is ZGGMSUURZWLFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN4O2/c1-2-27(21(30)19(22)23)13-18-17(12-28(26-18)16-9-4-3-5-10-16)20(29)25-15-8-6-7-14(24)11-15/h3-12,19H,2,13H2,1H3,(H,25,29).
What are the key properties of 3-[[(2,2-dichloroacetyl)-ethylamino]methyl]-N-(3-fluorophenyl)-1-phenylpyrazole-4-carboxamide?
3-[[(2,2-dichloroacetyl)-ethylamino]methyl]-N-(3-fluorophenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 449.31 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,2-dichloroacetyl)-ethylamino]methyl]-N-(3-fluorophenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 149497137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).