2-[(3-chlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide

C21H17ClN4O2 — CID 137333980

IUPAC2-[(3-chlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide
SMILESCn1cc(NC(=O)c2cn(Cc3cccc(Cl)c3)c(=O)c3ccccc23)cn1
InChIInChI=1S/C21H17ClN4O2/c1-25-12-16(10-23-25)24-20(27)19-13-26(11-14-5-4-6-15(22)9-14)21(28)18-8-3-2-7-17(18)19/h2-10,12-13H,11H2,1H3,(H,24,27)
InChIKeyXBJCGFCUIMJMDK-UHFFFAOYSA-N
MW392.85 g/mol
LogP3.69
Rot. Bonds4

About 2-[(3-chlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide

2-[(3-chlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 137333980) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide
PubChem CID137333980
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Name2-[(3-chlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide
SMILESCn1cc(NC(=O)c2cn(Cc3cccc(Cl)c3)c(=O)c3ccccc23)cn1
InChIInChI=1S/C21H17ClN4O2/c1-25-12-16(10-23-25)24-20(27)19-13-26(11-14-5-4-6-15(22)9-14)21(28)18-8-3-2-7-17(18)19/h2-10,12-13H,11H2,1H3,(H,24,27)
InChIKeyXBJCGFCUIMJMDK-UHFFFAOYSA-N
XLogP3.69
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide (CID 137333980) is 2-[(3-chlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide is Cn1cc(NC(=O)c2cn(Cc3cccc(Cl)c3)c(=O)c3ccccc23)cn1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is XBJCGFCUIMJMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c1-25-12-16(10-23-25)24-20(27)19-13-26(11-14-5-4-6-15(22)9-14)21(28)18-8-3-2-7-17(18)19/h2-10,12-13H,11H2,1H3,(H,24,27).
What are the key properties of 2-[(3-chlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide?
2-[(3-chlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 392.85 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 137333980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).