N-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-2-oxoacetamide

C21H19ClFN3O2 — CID 18112205

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-2-oxoacetamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C21H19ClFN3O2/c1-13-19(14(2)26(24-13)15-8-5-4-6-9-15)20(27)21(28)25(3)12-16-17(22)10-7-11-18(16)23/h4-11H,12H2,1-3H3
InChIKeyYTKSYQKCBZCIHT-UHFFFAOYSA-N
MW399.85 g/mol
LogP4.12
Rot. Bonds5

About N-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-2-oxoacetamide

N-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-2-oxoacetamide (PubChem CID 18112205) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-2-oxoacetamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-2-oxoacetamide
PubChem CID18112205
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-2-oxoacetamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C21H19ClFN3O2/c1-13-19(14(2)26(24-13)15-8-5-4-6-9-15)20(27)21(28)25(3)12-16-17(22)10-7-11-18(16)23/h4-11H,12H2,1-3H3
InChIKeyYTKSYQKCBZCIHT-UHFFFAOYSA-N
XLogP4.12
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-N,3,5-trimethyl-1-phenylpyrazole-4-carboxamide
CID 31361212
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 32517550
N-[(2,3-dimethoxyphenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-2-oxoacetamide
CID 18112125
N-[2-(tert-butylamino)-2-oxoethyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-2-oxoacetamide
CID 18118227
N-[(3-chlorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxoacetamide
CID 24545214
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-N-methylacetamide
CID 9268418
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide
CID 42939409
1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 61496120
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-2-oxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]acetamide
CID 55814054
phenyl N-[(2-chloro-6-fluorophenyl)methyl]-N-methylcarbamate
CID 60628603
N'-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-2-fluorobenzohydrazide
CID 51274472

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-2-oxoacetamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-2-oxoacetamide (CID 18112205) is N-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-2-oxoacetamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-2-oxoacetamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-2-oxoacetamide is Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N(C)Cc1c(F)cccc1Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-2-oxoacetamide?
The InChIKey is YTKSYQKCBZCIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c1-13-19(14(2)26(24-13)15-8-5-4-6-9-15)20(27)21(28)25(3)12-16-17(22)10-7-11-18(16)23/h4-11H,12H2,1-3H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-2-oxoacetamide?
N-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-2-oxoacetamide has a molecular weight of 399.85 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-2-oxoacetamide is sourced from PubChem (CID 18112205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).