7-hydroxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one

C19H17N3O2 — CID 90167325

IUPAC7-hydroxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
SMILESCn1cc(-c2ccc(CN3Cc4cccc(O)c4C3=O)cc2)cn1
InChIInChI=1S/C19H17N3O2/c1-21-11-16(9-20-21)14-7-5-13(6-8-14)10-22-12-15-3-2-4-17(23)18(15)19(22)24/h2-9,11,23H,10,12H2,1H3
InChIKeyKUEKBCZNCVMVBP-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.95
Rot. Bonds3

About 7-hydroxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one

7-hydroxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 90167325) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 7-hydroxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-hydroxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
PubChem CID90167325
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name7-hydroxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
SMILESCn1cc(-c2ccc(CN3Cc4cccc(O)c4C3=O)cc2)cn1
InChIInChI=1S/C19H17N3O2/c1-21-11-16(9-20-21)14-7-5-13(6-8-14)10-22-12-15-3-2-4-17(23)18(15)19(22)24/h2-9,11,23H,10,12H2,1H3
InChIKeyKUEKBCZNCVMVBP-UHFFFAOYSA-N
XLogP2.95
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 7-hydroxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one (CID 90167325) is 7-hydroxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-hydroxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 7-hydroxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one is Cn1cc(-c2ccc(CN3Cc4cccc(O)c4C3=O)cc2)cn1.
What is the InChIKey of 7-hydroxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is KUEKBCZNCVMVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-21-11-16(9-20-21)14-7-5-13(6-8-14)10-22-12-15-3-2-4-17(23)18(15)19(22)24/h2-9,11,23H,10,12H2,1H3.
What are the key properties of 7-hydroxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one?
7-hydroxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 319.36 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 90167325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).