2-benzyl-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide

C21H18N4O2 — CID 56761670

IUPAC2-benzyl-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide
SMILESCn1cc(NC(=O)c2cn(Cc3ccccc3)c(=O)c3ccccc23)cn1
InChIInChI=1S/C21H18N4O2/c1-24-13-16(11-22-24)23-20(26)19-14-25(12-15-7-3-2-4-8-15)21(27)18-10-6-5-9-17(18)19/h2-11,13-14H,12H2,1H3,(H,23,26)
InChIKeyVTTHLQZKGGQAGE-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.04
Rot. Bonds4

About 2-benzyl-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide

2-benzyl-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 56761670) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-benzyl-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide
PubChem CID56761670
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name2-benzyl-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide
SMILESCn1cc(NC(=O)c2cn(Cc3ccccc3)c(=O)c3ccccc23)cn1
InChIInChI=1S/C21H18N4O2/c1-24-13-16(11-22-24)23-20(26)19-14-25(12-15-7-3-2-4-8-15)21(27)18-10-6-5-9-17(18)19/h2-11,13-14H,12H2,1H3,(H,23,26)
InChIKeyVTTHLQZKGGQAGE-UHFFFAOYSA-N
XLogP3.04
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of 2-benzyl-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide (CID 56761670) is 2-benzyl-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for 2-benzyl-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for 2-benzyl-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide is Cn1cc(NC(=O)c2cn(Cc3ccccc3)c(=O)c3ccccc23)cn1.
What is the InChIKey of 2-benzyl-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is VTTHLQZKGGQAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-24-13-16(11-22-24)23-20(26)19-14-25(12-15-7-3-2-4-8-15)21(27)18-10-6-5-9-17(18)19/h2-11,13-14H,12H2,1H3,(H,23,26).
What are the key properties of 2-benzyl-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide?
2-benzyl-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 358.40 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 56761670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).