2-[(1-propan-2-ylpyrazol-3-yl)methyl]-6,7-dihydro-5H-isoindol-4-one

C15H19N3O — CID 83208701

IUPAC2-[(1-propan-2-ylpyrazol-3-yl)methyl]-6,7-dihydro-5H-isoindol-4-one
SMILESCC(C)n1ccc(Cn2cc3c(c2)C(=O)CCC3)n1
InChIInChI=1S/C15H19N3O/c1-11(2)18-7-6-13(16-18)9-17-8-12-4-3-5-15(19)14(12)10-17/h6-8,10-11H,3-5,9H2,1-2H3
InChIKeyPCZSQNNLJIKRTL-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.83
Rot. Bonds3

About 2-[(1-propan-2-ylpyrazol-3-yl)methyl]-6,7-dihydro-5H-isoindol-4-one

2-[(1-propan-2-ylpyrazol-3-yl)methyl]-6,7-dihydro-5H-isoindol-4-one (PubChem CID 83208701) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-[(1-propan-2-ylpyrazol-3-yl)methyl]-6,7-dihydro-5H-isoindol-4-one.

Molecular Properties

Compound Name2-[(1-propan-2-ylpyrazol-3-yl)methyl]-6,7-dihydro-5H-isoindol-4-one
PubChem CID83208701
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name2-[(1-propan-2-ylpyrazol-3-yl)methyl]-6,7-dihydro-5H-isoindol-4-one
SMILESCC(C)n1ccc(Cn2cc3c(c2)C(=O)CCC3)n1
InChIInChI=1S/C15H19N3O/c1-11(2)18-7-6-13(16-18)9-17-8-12-4-3-5-15(19)14(12)10-17/h6-8,10-11H,3-5,9H2,1-2H3
InChIKeyPCZSQNNLJIKRTL-UHFFFAOYSA-N
XLogP2.83
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-propan-2-ylpyrazol-3-yl)methyl]-6,7-dihydro-5H-isoindol-4-one?
The IUPAC name of 2-[(1-propan-2-ylpyrazol-3-yl)methyl]-6,7-dihydro-5H-isoindol-4-one (CID 83208701) is 2-[(1-propan-2-ylpyrazol-3-yl)methyl]-6,7-dihydro-5H-isoindol-4-one.
What is the SMILES notation for 2-[(1-propan-2-ylpyrazol-3-yl)methyl]-6,7-dihydro-5H-isoindol-4-one?
The canonical SMILES for 2-[(1-propan-2-ylpyrazol-3-yl)methyl]-6,7-dihydro-5H-isoindol-4-one is CC(C)n1ccc(Cn2cc3c(c2)C(=O)CCC3)n1.
What is the InChIKey of 2-[(1-propan-2-ylpyrazol-3-yl)methyl]-6,7-dihydro-5H-isoindol-4-one?
The InChIKey is PCZSQNNLJIKRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-11(2)18-7-6-13(16-18)9-17-8-12-4-3-5-15(19)14(12)10-17/h6-8,10-11H,3-5,9H2,1-2H3.
What are the key properties of 2-[(1-propan-2-ylpyrazol-3-yl)methyl]-6,7-dihydro-5H-isoindol-4-one?
2-[(1-propan-2-ylpyrazol-3-yl)methyl]-6,7-dihydro-5H-isoindol-4-one has a molecular weight of 257.34 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-propan-2-ylpyrazol-3-yl)methyl]-6,7-dihydro-5H-isoindol-4-one is sourced from PubChem (CID 83208701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).