5-(5,6-dimethoxy-3-pyridinyl)-7-methyl-2-(1H-pyrazol-4-yl)-3H-isoindol-1-one

C19H18N4O3 — CID 53327471

IUPAC5-(5,6-dimethoxy-3-pyridinyl)-7-methyl-2-(1H-pyrazol-4-yl)-3H-isoindol-1-one
SMILESCOc1cc(-c2cc(C)c3c(c2)CN(c2cn[nH]c2)C3=O)cnc1OC
InChIInChI=1S/C19H18N4O3/c1-11-4-12(13-6-16(25-2)18(26-3)20-7-13)5-14-10-23(19(24)17(11)14)15-8-21-22-9-15/h4-9H,10H2,1-3H3,(H,21,22)
InChIKeyAJTTXZSCTGIHNE-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.96
Rot. Bonds4

About 5-(5,6-dimethoxy-3-pyridinyl)-7-methyl-2-(1H-pyrazol-4-yl)-3H-isoindol-1-one

5-(5,6-dimethoxy-3-pyridinyl)-7-methyl-2-(1H-pyrazol-4-yl)-3H-isoindol-1-one (PubChem CID 53327471) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 5-(5,6-dimethoxy-3-pyridinyl)-7-methyl-2-(1H-pyrazol-4-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(5,6-dimethoxy-3-pyridinyl)-7-methyl-2-(1H-pyrazol-4-yl)-3H-isoindol-1-one
PubChem CID53327471
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name5-(5,6-dimethoxy-3-pyridinyl)-7-methyl-2-(1H-pyrazol-4-yl)-3H-isoindol-1-one
SMILESCOc1cc(-c2cc(C)c3c(c2)CN(c2cn[nH]c2)C3=O)cnc1OC
InChIInChI=1S/C19H18N4O3/c1-11-4-12(13-6-16(25-2)18(26-3)20-7-13)5-14-10-23(19(24)17(11)14)15-8-21-22-9-15/h4-9H,10H2,1-3H3,(H,21,22)
InChIKeyAJTTXZSCTGIHNE-UHFFFAOYSA-N
XLogP2.96
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dimethoxy-3-pyridinyl)-7-methyl-2-(1H-pyrazol-4-yl)-3H-isoindol-1-one?
The IUPAC name of 5-(5,6-dimethoxy-3-pyridinyl)-7-methyl-2-(1H-pyrazol-4-yl)-3H-isoindol-1-one (CID 53327471) is 5-(5,6-dimethoxy-3-pyridinyl)-7-methyl-2-(1H-pyrazol-4-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-(5,6-dimethoxy-3-pyridinyl)-7-methyl-2-(1H-pyrazol-4-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-(5,6-dimethoxy-3-pyridinyl)-7-methyl-2-(1H-pyrazol-4-yl)-3H-isoindol-1-one is COc1cc(-c2cc(C)c3c(c2)CN(c2cn[nH]c2)C3=O)cnc1OC.
What is the InChIKey of 5-(5,6-dimethoxy-3-pyridinyl)-7-methyl-2-(1H-pyrazol-4-yl)-3H-isoindol-1-one?
The InChIKey is AJTTXZSCTGIHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-11-4-12(13-6-16(25-2)18(26-3)20-7-13)5-14-10-23(19(24)17(11)14)15-8-21-22-9-15/h4-9H,10H2,1-3H3,(H,21,22).
What are the key properties of 5-(5,6-dimethoxy-3-pyridinyl)-7-methyl-2-(1H-pyrazol-4-yl)-3H-isoindol-1-one?
5-(5,6-dimethoxy-3-pyridinyl)-7-methyl-2-(1H-pyrazol-4-yl)-3H-isoindol-1-one has a molecular weight of 350.38 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-dimethoxy-3-pyridinyl)-7-methyl-2-(1H-pyrazol-4-yl)-3H-isoindol-1-one is sourced from PubChem (CID 53327471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).