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

C23H26ClFN4O — CID 24566382

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]acetamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)CN(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C23H26ClFN4O/c1-16-19(17(2)29(27-16)13-18-8-5-4-6-9-18)12-26-23(30)15-28(3)14-20-21(24)10-7-11-22(20)25/h4-11H,12-15H2,1-3H3,(H,26,30)
InChIKeyBCDKJFOQIVMYLA-UHFFFAOYSA-N
MW428.94 g/mol
LogP4.09
Rot. Bonds8

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

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]acetamide (PubChem CID 24566382) has the molecular formula C23H26ClFN4O and a molecular weight of 428.94 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]acetamide
PubChem CID24566382
Molecular FormulaC23H26ClFN4O
Molecular Weight428.94 g/mol
Exact Mass428.18
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]acetamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)CN(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C23H26ClFN4O/c1-16-19(17(2)29(27-16)13-18-8-5-4-6-9-18)12-26-23(30)15-28(3)14-20-21(24)10-7-11-22(20)25/h4-11H,12-15H2,1-3H3,(H,26,30)
InChIKeyBCDKJFOQIVMYLA-UHFFFAOYSA-N
XLogP4.09
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 54.09
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-6-fluorophenyl)methyl-methylamino]acetamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]acetamide (CID 24566382) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]acetamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]acetamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]acetamide is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CN(C)Cc1c(F)cccc1Cl.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]acetamide?
The InChIKey is BCDKJFOQIVMYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O/c1-16-19(17(2)29(27-16)13-18-8-5-4-6-9-18)12-26-23(30)15-28(3)14-20-21(24)10-7-11-22(20)25/h4-11H,12-15H2,1-3H3,(H,26,30).
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]acetamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]acetamide has a molecular weight of 428.94 g/mol, XLogP of 4.09, 8 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-6-fluorophenyl)methyl-methylamino]acetamide is sourced from PubChem (CID 24566382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).