N-methyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide

C21H18N4O — CID 118660909

IUPACN-methyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide
SMILESCNC(=O)c1ccc2cncc(-c3ccc(-c4cnn(C)c4)cc3)c2c1
InChIInChI=1S/C21H18N4O/c1-22-21(26)16-7-8-17-10-23-12-20(19(17)9-16)15-5-3-14(4-6-15)18-11-24-25(2)13-18/h3-13H,1-2H3,(H,22,26)
InChIKeyRDJKDXOOXNKSCO-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.66
Rot. Bonds3

About N-methyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide

N-methyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide (PubChem CID 118660909) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is N-methyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide
PubChem CID118660909
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC NameN-methyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide
SMILESCNC(=O)c1ccc2cncc(-c3ccc(-c4cnn(C)c4)cc3)c2c1
InChIInChI=1S/C21H18N4O/c1-22-21(26)16-7-8-17-10-23-12-20(19(17)9-16)15-5-3-14(4-6-15)18-11-24-25(2)13-18/h3-13H,1-2H3,(H,22,26)
InChIKeyRDJKDXOOXNKSCO-UHFFFAOYSA-N
XLogP3.66
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide?
The IUPAC name of N-methyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide (CID 118660909) is N-methyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide.
What is the SMILES notation for N-methyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide?
The canonical SMILES for N-methyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide is CNC(=O)c1ccc2cncc(-c3ccc(-c4cnn(C)c4)cc3)c2c1.
What is the InChIKey of N-methyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide?
The InChIKey is RDJKDXOOXNKSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c1-22-21(26)16-7-8-17-10-23-12-20(19(17)9-16)15-5-3-14(4-6-15)18-11-24-25(2)13-18/h3-13H,1-2H3,(H,22,26).
What are the key properties of N-methyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide?
N-methyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide is sourced from PubChem (CID 118660909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).