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

C21H21ClFN3O — CID 25106741

IUPAC2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C21H21ClFN3O/c1-14-19(15(2)26(25-14)13-16-6-4-3-5-7-16)11-21(27)24-12-17-8-9-18(23)10-20(17)22/h3-10H,11-13H2,1-2H3,(H,24,27)
InChIKeyXOUOKRMHXOPQDE-UHFFFAOYSA-N
MW385.87 g/mol
LogP4.20
Rot. Bonds6

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

2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide (PubChem CID 25106741) has the molecular formula C21H21ClFN3O and a molecular weight of 385.87 g/mol. Its IUPAC name is 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide
PubChem CID25106741
Molecular FormulaC21H21ClFN3O
Molecular Weight385.87 g/mol
Exact Mass385.14
IUPAC Name2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C21H21ClFN3O/c1-14-19(15(2)26(25-14)13-16-6-4-3-5-7-16)11-21(27)24-12-17-8-9-18(23)10-20(17)22/h3-10H,11-13H2,1-2H3,(H,24,27)
InChIKeyXOUOKRMHXOPQDE-UHFFFAOYSA-N
XLogP4.20
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide (CID 25106741) is 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide is Cc1nn(Cc2ccccc2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl.
What is the InChIKey of 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide?
The InChIKey is XOUOKRMHXOPQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O/c1-14-19(15(2)26(25-14)13-16-6-4-3-5-7-16)11-21(27)24-12-17-8-9-18(23)10-20(17)22/h3-10H,11-13H2,1-2H3,(H,24,27).
What are the key properties of 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide?
2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide has a molecular weight of 385.87 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 25106741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).