N-[2,3-bis(4-chlorophenyl)butyl]-2-(5-methylpyrazol-1-yl)acetamide

C22H23Cl2N3O — CID 69145430

IUPACN-[2,3-bis(4-chlorophenyl)butyl]-2-(5-methylpyrazol-1-yl)acetamide
SMILESCc1ccnn1CC(=O)NCC(c1ccc(Cl)cc1)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C22H23Cl2N3O/c1-15-11-12-26-27(15)14-22(28)25-13-21(18-5-9-20(24)10-6-18)16(2)17-3-7-19(23)8-4-17/h3-12,16,21H,13-14H2,1-2H3,(H,25,28)
InChIKeyIXHWOBXBXXAHIF-UHFFFAOYSA-N
MW416.35 g/mol
LogP5.20
Rot. Bonds7

About N-[2,3-bis(4-chlorophenyl)butyl]-2-(5-methylpyrazol-1-yl)acetamide

N-[2,3-bis(4-chlorophenyl)butyl]-2-(5-methylpyrazol-1-yl)acetamide (PubChem CID 69145430) has the molecular formula C22H23Cl2N3O and a molecular weight of 416.35 g/mol. Its IUPAC name is N-[2,3-bis(4-chlorophenyl)butyl]-2-(5-methylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2,3-bis(4-chlorophenyl)butyl]-2-(5-methylpyrazol-1-yl)acetamide
PubChem CID69145430
Molecular FormulaC22H23Cl2N3O
Molecular Weight416.35 g/mol
Exact Mass415.12
IUPAC NameN-[2,3-bis(4-chlorophenyl)butyl]-2-(5-methylpyrazol-1-yl)acetamide
SMILESCc1ccnn1CC(=O)NCC(c1ccc(Cl)cc1)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C22H23Cl2N3O/c1-15-11-12-26-27(15)14-22(28)25-13-21(18-5-9-20(24)10-6-18)16(2)17-3-7-19(23)8-4-17/h3-12,16,21H,13-14H2,1-2H3,(H,25,28)
InChIKeyIXHWOBXBXXAHIF-UHFFFAOYSA-N
XLogP5.20
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.35
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2,3-bis(4-chlorophenyl)butyl]-2-(5-methylpyrazol-1-yl)acetamide?
The IUPAC name of N-[2,3-bis(4-chlorophenyl)butyl]-2-(5-methylpyrazol-1-yl)acetamide (CID 69145430) is N-[2,3-bis(4-chlorophenyl)butyl]-2-(5-methylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[2,3-bis(4-chlorophenyl)butyl]-2-(5-methylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[2,3-bis(4-chlorophenyl)butyl]-2-(5-methylpyrazol-1-yl)acetamide is Cc1ccnn1CC(=O)NCC(c1ccc(Cl)cc1)C(C)c1ccc(Cl)cc1.
What is the InChIKey of N-[2,3-bis(4-chlorophenyl)butyl]-2-(5-methylpyrazol-1-yl)acetamide?
The InChIKey is IXHWOBXBXXAHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O/c1-15-11-12-26-27(15)14-22(28)25-13-21(18-5-9-20(24)10-6-18)16(2)17-3-7-19(23)8-4-17/h3-12,16,21H,13-14H2,1-2H3,(H,25,28).
What are the key properties of N-[2,3-bis(4-chlorophenyl)butyl]-2-(5-methylpyrazol-1-yl)acetamide?
N-[2,3-bis(4-chlorophenyl)butyl]-2-(5-methylpyrazol-1-yl)acetamide has a molecular weight of 416.35 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-bis(4-chlorophenyl)butyl]-2-(5-methylpyrazol-1-yl)acetamide is sourced from PubChem (CID 69145430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).