6-methoxy-2-methyl-1-oxo-4-(1H-pyrazol-5-yl)isoquinoline-3-carbonitrile

C15H12N4O2 — CID 68717273

IUPAC6-methoxy-2-methyl-1-oxo-4-(1H-pyrazol-5-yl)isoquinoline-3-carbonitrile
SMILESCOc1ccc2c(=O)n(C)c(C#N)c(-c3ccn[nH]3)c2c1
InChIInChI=1S/C15H12N4O2/c1-19-13(8-16)14(12-5-6-17-18-12)11-7-9(21-2)3-4-10(11)15(19)20/h3-7H,1-2H3,(H,17,18)
InChIKeySPPBJWDPLCNHKQ-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.81
Rot. Bonds2

About 6-methoxy-2-methyl-1-oxo-4-(1H-pyrazol-5-yl)isoquinoline-3-carbonitrile

6-methoxy-2-methyl-1-oxo-4-(1H-pyrazol-5-yl)isoquinoline-3-carbonitrile (PubChem CID 68717273) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 6-methoxy-2-methyl-1-oxo-4-(1H-pyrazol-5-yl)isoquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-methoxy-2-methyl-1-oxo-4-(1H-pyrazol-5-yl)isoquinoline-3-carbonitrile
PubChem CID68717273
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC Name6-methoxy-2-methyl-1-oxo-4-(1H-pyrazol-5-yl)isoquinoline-3-carbonitrile
SMILESCOc1ccc2c(=O)n(C)c(C#N)c(-c3ccn[nH]3)c2c1
InChIInChI=1S/C15H12N4O2/c1-19-13(8-16)14(12-5-6-17-18-12)11-7-9(21-2)3-4-10(11)15(19)20/h3-7H,1-2H3,(H,17,18)
InChIKeySPPBJWDPLCNHKQ-UHFFFAOYSA-N
XLogP1.81
TPSA83.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-methyl-1-oxo-4-(1H-pyrazol-5-yl)isoquinoline-3-carbonitrile?
The IUPAC name of 6-methoxy-2-methyl-1-oxo-4-(1H-pyrazol-5-yl)isoquinoline-3-carbonitrile (CID 68717273) is 6-methoxy-2-methyl-1-oxo-4-(1H-pyrazol-5-yl)isoquinoline-3-carbonitrile.
What is the SMILES notation for 6-methoxy-2-methyl-1-oxo-4-(1H-pyrazol-5-yl)isoquinoline-3-carbonitrile?
The canonical SMILES for 6-methoxy-2-methyl-1-oxo-4-(1H-pyrazol-5-yl)isoquinoline-3-carbonitrile is COc1ccc2c(=O)n(C)c(C#N)c(-c3ccn[nH]3)c2c1.
What is the InChIKey of 6-methoxy-2-methyl-1-oxo-4-(1H-pyrazol-5-yl)isoquinoline-3-carbonitrile?
The InChIKey is SPPBJWDPLCNHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2/c1-19-13(8-16)14(12-5-6-17-18-12)11-7-9(21-2)3-4-10(11)15(19)20/h3-7H,1-2H3,(H,17,18).
What are the key properties of 6-methoxy-2-methyl-1-oxo-4-(1H-pyrazol-5-yl)isoquinoline-3-carbonitrile?
6-methoxy-2-methyl-1-oxo-4-(1H-pyrazol-5-yl)isoquinoline-3-carbonitrile has a molecular weight of 280.29 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-methyl-1-oxo-4-(1H-pyrazol-5-yl)isoquinoline-3-carbonitrile is sourced from PubChem (CID 68717273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).