3-[4-(2,2-dichloroacetyl)phenyl]-N-(3-fluorophenyl)-1-(4-isocyanophenyl)pyrazole-4-carboxamide

C25H15Cl2FN4O2 — CID 159828188

IUPAC3-[4-(2,2-dichloroacetyl)phenyl]-N-(3-fluorophenyl)-1-(4-isocyanophenyl)pyrazole-4-carboxamide
SMILES[C-]#[N+]c1ccc(-n2cc(C(=O)Nc3cccc(F)c3)c(-c3ccc(C(=O)C(Cl)Cl)cc3)n2)cc1
InChIInChI=1S/C25H15Cl2FN4O2/c1-29-18-9-11-20(12-10-18)32-14-21(25(34)30-19-4-2-3-17(28)13-19)22(31-32)15-5-7-16(8-6-15)23(33)24(26)27/h2-14,24H,(H,30,34)
InChIKeyNNCQRNUYJPCCAP-UHFFFAOYSA-N
MW493.33 g/mol
LogP6.47
Rot. Bonds6

About 3-[4-(2,2-dichloroacetyl)phenyl]-N-(3-fluorophenyl)-1-(4-isocyanophenyl)pyrazole-4-carboxamide

3-[4-(2,2-dichloroacetyl)phenyl]-N-(3-fluorophenyl)-1-(4-isocyanophenyl)pyrazole-4-carboxamide (PubChem CID 159828188) has the molecular formula C25H15Cl2FN4O2 and a molecular weight of 493.33 g/mol. Its IUPAC name is 3-[4-(2,2-dichloroacetyl)phenyl]-N-(3-fluorophenyl)-1-(4-isocyanophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-(2,2-dichloroacetyl)phenyl]-N-(3-fluorophenyl)-1-(4-isocyanophenyl)pyrazole-4-carboxamide
PubChem CID159828188
Molecular FormulaC25H15Cl2FN4O2
Molecular Weight493.33 g/mol
Exact Mass492.06
IUPAC Name3-[4-(2,2-dichloroacetyl)phenyl]-N-(3-fluorophenyl)-1-(4-isocyanophenyl)pyrazole-4-carboxamide
SMILES[C-]#[N+]c1ccc(-n2cc(C(=O)Nc3cccc(F)c3)c(-c3ccc(C(=O)C(Cl)Cl)cc3)n2)cc1
InChIInChI=1S/C25H15Cl2FN4O2/c1-29-18-9-11-20(12-10-18)32-14-21(25(34)30-19-4-2-3-17(28)13-19)22(31-32)15-5-7-16(8-6-15)23(33)24(26)27/h2-14,24H,(H,30,34)
InChIKeyNNCQRNUYJPCCAP-UHFFFAOYSA-N
XLogP6.47
TPSA68.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.33
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-(2,2-dichloroacetyl)phenyl]-N-(3-fluorophenyl)-1-(4-isocyanophenyl)pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 166792000
1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-4-carboxamide
CID 131955137
4-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 2360683
N-[3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide
CID 46518005
1-(3-cyanophenyl)-N-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-4-carboxamide
CID 166792113
N-(3-chlorophenyl)-1-phenyl-3-pyridin-4-ylpyrazole-4-carboxamide
CID 166184461
N-(3,4-difluorophenyl)-1-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-4-carboxamide
CID 166792036
N-(3-benzoylphenyl)-3-[4-(dimethylamino)phenyl]-1-phenylpyrazole-4-carboxamide
CID 143451913
N-[3-(cyclopropylcarbamoyl)phenyl]-1-(4-methylphenyl)-3-phenylpyrazole-4-carboxamide
CID 46698646
3-[[(2,2-dichloroacetyl)-ethylamino]methyl]-N-(3-fluorophenyl)-1-phenylpyrazole-4-carboxamide
CID 149497137
1-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 18226016
3-(4-bromophenyl)-N,1-diphenylpyrazole-4-carboxamide
CID 1339749

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-dichloroacetyl)phenyl]-N-(3-fluorophenyl)-1-(4-isocyanophenyl)pyrazole-4-carboxamide?
The IUPAC name of 3-[4-(2,2-dichloroacetyl)phenyl]-N-(3-fluorophenyl)-1-(4-isocyanophenyl)pyrazole-4-carboxamide (CID 159828188) is 3-[4-(2,2-dichloroacetyl)phenyl]-N-(3-fluorophenyl)-1-(4-isocyanophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-(2,2-dichloroacetyl)phenyl]-N-(3-fluorophenyl)-1-(4-isocyanophenyl)pyrazole-4-carboxamide?
The canonical SMILES for 3-[4-(2,2-dichloroacetyl)phenyl]-N-(3-fluorophenyl)-1-(4-isocyanophenyl)pyrazole-4-carboxamide is [C-]#[N+]c1ccc(-n2cc(C(=O)Nc3cccc(F)c3)c(-c3ccc(C(=O)C(Cl)Cl)cc3)n2)cc1.
What is the InChIKey of 3-[4-(2,2-dichloroacetyl)phenyl]-N-(3-fluorophenyl)-1-(4-isocyanophenyl)pyrazole-4-carboxamide?
The InChIKey is NNCQRNUYJPCCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl2FN4O2/c1-29-18-9-11-20(12-10-18)32-14-21(25(34)30-19-4-2-3-17(28)13-19)22(31-32)15-5-7-16(8-6-15)23(33)24(26)27/h2-14,24H,(H,30,34).
What are the key properties of 3-[4-(2,2-dichloroacetyl)phenyl]-N-(3-fluorophenyl)-1-(4-isocyanophenyl)pyrazole-4-carboxamide?
3-[4-(2,2-dichloroacetyl)phenyl]-N-(3-fluorophenyl)-1-(4-isocyanophenyl)pyrazole-4-carboxamide has a molecular weight of 493.33 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-dichloroacetyl)phenyl]-N-(3-fluorophenyl)-1-(4-isocyanophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 159828188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).