N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(6-ethyl-1-benzofuran-3-yl)acetamide

C22H20ClN3O2 — CID 16560070

IUPACN-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(6-ethyl-1-benzofuran-3-yl)acetamide
SMILESCCc1ccc2c(CC(=O)Nc3ccnn3Cc3ccccc3Cl)coc2c1
InChIInChI=1S/C22H20ClN3O2/c1-2-15-7-8-18-17(14-28-20(18)11-15)12-22(27)25-21-9-10-24-26(21)13-16-5-3-4-6-19(16)23/h3-11,14H,2,12-13H2,1H3,(H,25,27)
InChIKeyCIRBTPIRLVQFBU-UHFFFAOYSA-N
MW393.87 g/mol
LogP5.07
Rot. Bonds6

About N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(6-ethyl-1-benzofuran-3-yl)acetamide

N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(6-ethyl-1-benzofuran-3-yl)acetamide (PubChem CID 16560070) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(6-ethyl-1-benzofuran-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(6-ethyl-1-benzofuran-3-yl)acetamide
PubChem CID16560070
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC NameN-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(6-ethyl-1-benzofuran-3-yl)acetamide
SMILESCCc1ccc2c(CC(=O)Nc3ccnn3Cc3ccccc3Cl)coc2c1
InChIInChI=1S/C22H20ClN3O2/c1-2-15-7-8-18-17(14-28-20(18)11-15)12-22(27)25-21-9-10-24-26(21)13-16-5-3-4-6-19(16)23/h3-11,14H,2,12-13H2,1H3,(H,25,27)
InChIKeyCIRBTPIRLVQFBU-UHFFFAOYSA-N
XLogP5.07
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(6-ethyl-1-benzofuran-3-yl)acetamide?
The IUPAC name of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(6-ethyl-1-benzofuran-3-yl)acetamide (CID 16560070) is N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(6-ethyl-1-benzofuran-3-yl)acetamide.
What is the SMILES notation for N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(6-ethyl-1-benzofuran-3-yl)acetamide?
The canonical SMILES for N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(6-ethyl-1-benzofuran-3-yl)acetamide is CCc1ccc2c(CC(=O)Nc3ccnn3Cc3ccccc3Cl)coc2c1.
What is the InChIKey of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(6-ethyl-1-benzofuran-3-yl)acetamide?
The InChIKey is CIRBTPIRLVQFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-2-15-7-8-18-17(14-28-20(18)11-15)12-22(27)25-21-9-10-24-26(21)13-16-5-3-4-6-19(16)23/h3-11,14H,2,12-13H2,1H3,(H,25,27).
What are the key properties of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(6-ethyl-1-benzofuran-3-yl)acetamide?
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(6-ethyl-1-benzofuran-3-yl)acetamide has a molecular weight of 393.87 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(6-ethyl-1-benzofuran-3-yl)acetamide is sourced from PubChem (CID 16560070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).