(2R)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide

C18H20N4O2 — CID 124886686

IUPAC(2R)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=O)[C@H]2Cc3cc(C)c(C)cc3O2)n(CCC#N)n1
InChIInChI=1S/C18H20N4O2/c1-11-7-14-10-16(24-15(14)8-12(11)2)18(23)20-17-9-13(3)21-22(17)6-4-5-19/h7-9,16H,4,6,10H2,1-3H3,(H,20,23)/t16-/m1/s1
InChIKeyGZLGEEBMXWKFCA-MRXNPFEDSA-N
MW324.38 g/mol
LogP2.66
Rot. Bonds4

About (2R)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide

(2R)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 124886686) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is (2R)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID124886686
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name(2R)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=O)[C@H]2Cc3cc(C)c(C)cc3O2)n(CCC#N)n1
InChIInChI=1S/C18H20N4O2/c1-11-7-14-10-16(24-15(14)8-12(11)2)18(23)20-17-9-13(3)21-22(17)6-4-5-19/h7-9,16H,4,6,10H2,1-3H3,(H,20,23)/t16-/m1/s1
InChIKeyGZLGEEBMXWKFCA-MRXNPFEDSA-N
XLogP2.66
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2R)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide (CID 124886686) is (2R)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2R)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2R)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide is Cc1cc(NC(=O)[C@H]2Cc3cc(C)c(C)cc3O2)n(CCC#N)n1.
What is the InChIKey of (2R)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is GZLGEEBMXWKFCA-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-11-7-14-10-16(24-15(14)8-12(11)2)18(23)20-17-9-13(3)21-22(17)6-4-5-19/h7-9,16H,4,6,10H2,1-3H3,(H,20,23)/t16-/m1/s1.
What are the key properties of (2R)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide?
(2R)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 324.38 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 124886686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).