N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide

C19H20N4O2 — CID 47785332

IUPACN-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide
SMILESCc1cc(NC(=O)Cc2coc3c(C)c(C)ccc23)n(CCC#N)n1
InChIInChI=1S/C19H20N4O2/c1-12-5-6-16-15(11-25-19(16)14(12)3)10-18(24)21-17-9-13(2)22-23(17)8-4-7-20/h5-6,9,11H,4,8,10H2,1-3H3,(H,21,24)
InChIKeyIKZKMMDAFOMIHC-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.65
Rot. Bonds5

About N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide

N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide (PubChem CID 47785332) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide
PubChem CID47785332
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC NameN-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide
SMILESCc1cc(NC(=O)Cc2coc3c(C)c(C)ccc23)n(CCC#N)n1
InChIInChI=1S/C19H20N4O2/c1-12-5-6-16-15(11-25-19(16)14(12)3)10-18(24)21-17-9-13(2)22-23(17)8-4-7-20/h5-6,9,11H,4,8,10H2,1-3H3,(H,21,24)
InChIKeyIKZKMMDAFOMIHC-UHFFFAOYSA-N
XLogP3.65
TPSA83.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide?
The IUPAC name of N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide (CID 47785332) is N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide.
What is the SMILES notation for N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide?
The canonical SMILES for N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide is Cc1cc(NC(=O)Cc2coc3c(C)c(C)ccc23)n(CCC#N)n1.
What is the InChIKey of N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide?
The InChIKey is IKZKMMDAFOMIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-12-5-6-16-15(11-25-19(16)14(12)3)10-18(24)21-17-9-13(2)22-23(17)8-4-7-20/h5-6,9,11H,4,8,10H2,1-3H3,(H,21,24).
What are the key properties of N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide?
N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide has a molecular weight of 336.40 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide is sourced from PubChem (CID 47785332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).