7-[(3-amino-5-methylpyrazol-1-yl)methyl]-2-propan-2-yl-1-benzofuran-5-carbonitrile;2-trimethylsilylethyl N-[1-[(5-cyano-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamate

C40H48N8O4Si — CID 160917284

IUPAC7-[(3-amino-5-methylpyrazol-1-yl)methyl]-2-propan-2-yl-1-benzofuran-5-carbonitrile;2-trimethylsilylethyl N-[1-[(5-cyano-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamate
SMILESCc1cc(N)nn1Cc1cc(C#N)cc2cc(C(C)C)oc12.Cc1cc(NC(=O)OCC[Si](C)(C)C)nn1Cc1cc(C#N)cc2cc(C(C)C)oc12
InChIInChI=1S/C23H30N4O3Si.C17H18N4O/c1-15(2)20-12-18-10-17(13-24)11-19(22(18)30-20)14-27-16(3)9-21(26-27)25-23(28)29-7-8-31(4,5)6;1-10(2)15-7-13-5-12(8-18)6-14(17(13)22-15)9-21-11(3)4-16(19)20-21/h9-12,15H,7-8,14H2,1-6H3,(H,25,26,28);4-7,10H,9H2,1-3H3,(H2,19,20)
InChIKeySROLCCUXGRGWPH-UHFFFAOYSA-N
MW732.96 g/mol
LogP9.43
Rot. Bonds10

About 7-[(3-amino-5-methylpyrazol-1-yl)methyl]-2-propan-2-yl-1-benzofuran-5-carbonitrile;2-trimethylsilylethyl N-[1-[(5-cyano-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamate

7-[(3-amino-5-methylpyrazol-1-yl)methyl]-2-propan-2-yl-1-benzofuran-5-carbonitrile;2-trimethylsilylethyl N-[1-[(5-cyano-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamate (PubChem CID 160917284) has the molecular formula C40H48N8O4Si and a molecular weight of 732.96 g/mol. Its IUPAC name is 7-[(3-amino-5-methylpyrazol-1-yl)methyl]-2-propan-2-yl-1-benzofuran-5-carbonitrile;2-trimethylsilylethyl N-[1-[(5-cyano-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamate.

Molecular Properties

Compound Name7-[(3-amino-5-methylpyrazol-1-yl)methyl]-2-propan-2-yl-1-benzofuran-5-carbonitrile;2-trimethylsilylethyl N-[1-[(5-cyano-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamate
PubChem CID160917284
Molecular FormulaC40H48N8O4Si
Molecular Weight732.96 g/mol
Exact Mass732.36
IUPAC Name7-[(3-amino-5-methylpyrazol-1-yl)methyl]-2-propan-2-yl-1-benzofuran-5-carbonitrile;2-trimethylsilylethyl N-[1-[(5-cyano-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamate
SMILESCc1cc(N)nn1Cc1cc(C#N)cc2cc(C(C)C)oc12.Cc1cc(NC(=O)OCC[Si](C)(C)C)nn1Cc1cc(C#N)cc2cc(C(C)C)oc12
InChIInChI=1S/C23H30N4O3Si.C17H18N4O/c1-15(2)20-12-18-10-17(13-24)11-19(22(18)30-20)14-27-16(3)9-21(26-27)25-23(28)29-7-8-31(4,5)6;1-10(2)15-7-13-5-12(8-18)6-14(17(13)22-15)9-21-11(3)4-16(19)20-21/h9-12,15H,7-8,14H2,1-6H3,(H,25,26,28);4-7,10H,9H2,1-3H3,(H2,19,20)
InChIKeySROLCCUXGRGWPH-UHFFFAOYSA-N
XLogP9.43
TPSA173.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.96
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-amino-5-methylpyrazol-1-yl)methyl]-2-propan-2-yl-1-benzofuran-5-carbonitrile;2-trimethylsilylethyl N-[1-[(5-cyano-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamate?
The IUPAC name of 7-[(3-amino-5-methylpyrazol-1-yl)methyl]-2-propan-2-yl-1-benzofuran-5-carbonitrile;2-trimethylsilylethyl N-[1-[(5-cyano-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamate (CID 160917284) is 7-[(3-amino-5-methylpyrazol-1-yl)methyl]-2-propan-2-yl-1-benzofuran-5-carbonitrile;2-trimethylsilylethyl N-[1-[(5-cyano-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamate.
What is the SMILES notation for 7-[(3-amino-5-methylpyrazol-1-yl)methyl]-2-propan-2-yl-1-benzofuran-5-carbonitrile;2-trimethylsilylethyl N-[1-[(5-cyano-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamate?
The canonical SMILES for 7-[(3-amino-5-methylpyrazol-1-yl)methyl]-2-propan-2-yl-1-benzofuran-5-carbonitrile;2-trimethylsilylethyl N-[1-[(5-cyano-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamate is Cc1cc(N)nn1Cc1cc(C#N)cc2cc(C(C)C)oc12.Cc1cc(NC(=O)OCC[Si](C)(C)C)nn1Cc1cc(C#N)cc2cc(C(C)C)oc12.
What is the InChIKey of 7-[(3-amino-5-methylpyrazol-1-yl)methyl]-2-propan-2-yl-1-benzofuran-5-carbonitrile;2-trimethylsilylethyl N-[1-[(5-cyano-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamate?
The InChIKey is SROLCCUXGRGWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3Si.C17H18N4O/c1-15(2)20-12-18-10-17(13-24)11-19(22(18)30-20)14-27-16(3)9-21(26-27)25-23(28)29-7-8-31(4,5)6;1-10(2)15-7-13-5-12(8-18)6-14(17(13)22-15)9-21-11(3)4-16(19)20-21/h9-12,15H,7-8,14H2,1-6H3,(H,25,26,28);4-7,10H,9H2,1-3H3,(H2,19,20).
What are the key properties of 7-[(3-amino-5-methylpyrazol-1-yl)methyl]-2-propan-2-yl-1-benzofuran-5-carbonitrile;2-trimethylsilylethyl N-[1-[(5-cyano-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamate?
7-[(3-amino-5-methylpyrazol-1-yl)methyl]-2-propan-2-yl-1-benzofuran-5-carbonitrile;2-trimethylsilylethyl N-[1-[(5-cyano-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamate has a molecular weight of 732.96 g/mol, XLogP of 9.43, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-amino-5-methylpyrazol-1-yl)methyl]-2-propan-2-yl-1-benzofuran-5-carbonitrile;2-trimethylsilylethyl N-[1-[(5-cyano-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamate is sourced from PubChem (CID 160917284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).