N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylphenoxy)acetamide

C21H21ClFN3O2 — CID 19395387

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylphenoxy)acetamide
SMILESCc1ccccc1OCC(=O)Nc1c(C)nn(Cc2c(F)cccc2Cl)c1C
InChIInChI=1S/C21H21ClFN3O2/c1-13-7-4-5-10-19(13)28-12-20(27)24-21-14(2)25-26(15(21)3)11-16-17(22)8-6-9-18(16)23/h4-10H,11-12H2,1-3H3,(H,24,27)
InChIKeyLYWXXLIDKZFZMJ-UHFFFAOYSA-N
MW401.87 g/mol
LogP4.67
Rot. Bonds6

About N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylphenoxy)acetamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylphenoxy)acetamide (PubChem CID 19395387) has the molecular formula C21H21ClFN3O2 and a molecular weight of 401.87 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylphenoxy)acetamide
PubChem CID19395387
Molecular FormulaC21H21ClFN3O2
Molecular Weight401.87 g/mol
Exact Mass401.13
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylphenoxy)acetamide
SMILESCc1ccccc1OCC(=O)Nc1c(C)nn(Cc2c(F)cccc2Cl)c1C
InChIInChI=1S/C21H21ClFN3O2/c1-13-7-4-5-10-19(13)28-12-20(27)24-21-14(2)25-26(15(21)3)11-16-17(22)8-6-9-18(16)23/h4-10H,11-12H2,1-3H3,(H,24,27)
InChIKeyLYWXXLIDKZFZMJ-UHFFFAOYSA-N
XLogP4.67
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-fluorobenzamide
CID 19395413
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethoxybenzamide
CID 19393849
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19393775
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19393742
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazine-2-carboxamide
CID 4082731
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-methylthiourea
CID 19342999
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide
CID 19393652
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19495003
1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 61496120
N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-(2-methylphenoxy)acetamide
CID 19409457
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19393738
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroacetamide
CID 19337687

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylphenoxy)acetamide?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylphenoxy)acetamide (CID 19395387) is N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylphenoxy)acetamide.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylphenoxy)acetamide?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylphenoxy)acetamide is Cc1ccccc1OCC(=O)Nc1c(C)nn(Cc2c(F)cccc2Cl)c1C.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylphenoxy)acetamide?
The InChIKey is LYWXXLIDKZFZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O2/c1-13-7-4-5-10-19(13)28-12-20(27)24-21-14(2)25-26(15(21)3)11-16-17(22)8-6-9-18(16)23/h4-10H,11-12H2,1-3H3,(H,24,27).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylphenoxy)acetamide?
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylphenoxy)acetamide has a molecular weight of 401.87 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 19395387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).