N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-chloro-4-fluorophenoxy)acetamide

C21H21ClFN3O2 — CID 8944249

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-chloro-4-fluorophenoxy)acetamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)COc1ccc(F)cc1Cl
InChIInChI=1S/C21H21ClFN3O2/c1-14-18(15(2)26(25-14)12-16-6-4-3-5-7-16)11-24-21(27)13-28-20-9-8-17(23)10-19(20)22/h3-10H,11-13H2,1-2H3,(H,24,27)
InChIKeyPREONMWZUNMKMM-UHFFFAOYSA-N
MW401.87 g/mol
LogP4.04
Rot. Bonds7

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-chloro-4-fluorophenoxy)acetamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-chloro-4-fluorophenoxy)acetamide (PubChem CID 8944249) has the molecular formula C21H21ClFN3O2 and a molecular weight of 401.87 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-chloro-4-fluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-chloro-4-fluorophenoxy)acetamide
PubChem CID8944249
Molecular FormulaC21H21ClFN3O2
Molecular Weight401.87 g/mol
Exact Mass401.13
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-chloro-4-fluorophenoxy)acetamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)COc1ccc(F)cc1Cl
InChIInChI=1S/C21H21ClFN3O2/c1-14-18(15(2)26(25-14)12-16-6-4-3-5-7-16)11-24-21(27)13-28-20-9-8-17(23)10-19(20)22/h3-10H,11-13H2,1-2H3,(H,24,27)
InChIKeyPREONMWZUNMKMM-UHFFFAOYSA-N
XLogP4.04
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-chloro-4-fluorophenoxy)acetamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-chloro-4-fluorophenoxy)acetamide (CID 8944249) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-chloro-4-fluorophenoxy)acetamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-chloro-4-fluorophenoxy)acetamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-chloro-4-fluorophenoxy)acetamide is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)COc1ccc(F)cc1Cl.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-chloro-4-fluorophenoxy)acetamide?
The InChIKey is PREONMWZUNMKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O2/c1-14-18(15(2)26(25-14)12-16-6-4-3-5-7-16)11-24-21(27)13-28-20-9-8-17(23)10-19(20)22/h3-10H,11-13H2,1-2H3,(H,24,27).
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-chloro-4-fluorophenoxy)acetamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-chloro-4-fluorophenoxy)acetamide has a molecular weight of 401.87 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-chloro-4-fluorophenoxy)acetamide is sourced from PubChem (CID 8944249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).