2-[(1-propan-2-ylpyrazol-3-yl)methyl]isoindole-1,3-dione

C15H15N3O2 — CID 91969599

IUPAC2-[(1-propan-2-ylpyrazol-3-yl)methyl]isoindole-1,3-dione
SMILESCC(C)n1ccc(CN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C15H15N3O2/c1-10(2)18-8-7-11(16-18)9-17-14(19)12-5-3-4-6-13(12)15(17)20/h3-8,10H,9H2,1-2H3
InChIKeyBVJAYWNKHVXEAX-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.26
Rot. Bonds3

About 2-[(1-propan-2-ylpyrazol-3-yl)methyl]isoindole-1,3-dione

2-[(1-propan-2-ylpyrazol-3-yl)methyl]isoindole-1,3-dione (PubChem CID 91969599) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[(1-propan-2-ylpyrazol-3-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1-propan-2-ylpyrazol-3-yl)methyl]isoindole-1,3-dione
PubChem CID91969599
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name2-[(1-propan-2-ylpyrazol-3-yl)methyl]isoindole-1,3-dione
SMILESCC(C)n1ccc(CN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C15H15N3O2/c1-10(2)18-8-7-11(16-18)9-17-14(19)12-5-3-4-6-13(12)15(17)20/h3-8,10H,9H2,1-2H3
InChIKeyBVJAYWNKHVXEAX-UHFFFAOYSA-N
XLogP2.26
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridin-4-one
CID 116622158
6-chloro-1-[(1-propan-2-ylpyrazol-3-yl)methyl]indole-2,3-dione
CID 64772916
3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,6-dione
CID 66074316
3-[[4-(2-iodophenyl)pyrazol-1-yl]methyl]-1-propan-2-ylpyrazole
CID 79784145
5-bromo-3-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrimidin-4-one
CID 66310631
1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazine-2,5-dione
CID 64873058
2-(pyridazin-3-ylmethyl)isoindole-1,3-dione
CID 66630616
2-[(1-propan-2-ylpyrazol-3-yl)methyl]-6,7-dihydro-5H-isoindol-4-one
CID 83208701
2-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione
CID 52887124
1-[(1-propan-2-ylpyrazol-3-yl)methyl]indazol-3-amine
CID 64773024
5-iodo-2-[(1-methylpyrazol-3-yl)methyl]isoindole-1,3-dione
CID 82882239
5-iodo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridazin-3-one
CID 114553671

Frequently Asked Questions

What is the IUPAC name of 2-[(1-propan-2-ylpyrazol-3-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1-propan-2-ylpyrazol-3-yl)methyl]isoindole-1,3-dione (CID 91969599) is 2-[(1-propan-2-ylpyrazol-3-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1-propan-2-ylpyrazol-3-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1-propan-2-ylpyrazol-3-yl)methyl]isoindole-1,3-dione is CC(C)n1ccc(CN2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of 2-[(1-propan-2-ylpyrazol-3-yl)methyl]isoindole-1,3-dione?
The InChIKey is BVJAYWNKHVXEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-10(2)18-8-7-11(16-18)9-17-14(19)12-5-3-4-6-13(12)15(17)20/h3-8,10H,9H2,1-2H3.
What are the key properties of 2-[(1-propan-2-ylpyrazol-3-yl)methyl]isoindole-1,3-dione?
2-[(1-propan-2-ylpyrazol-3-yl)methyl]isoindole-1,3-dione has a molecular weight of 269.30 g/mol, XLogP of 2.26, 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]isoindole-1,3-dione is sourced from PubChem (CID 91969599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).