2-(1-methylpyrazole-3-carbonyl)-3H-isoindol-1-one

C13H11N3O2 — CID 172726903

IUPAC2-(1-methylpyrazole-3-carbonyl)-3H-isoindol-1-one
SMILESCn1ccc(C(=O)N2Cc3ccccc3C2=O)n1
InChIInChI=1S/C13H11N3O2/c1-15-7-6-11(14-15)13(18)16-8-9-4-2-3-5-10(9)12(16)17/h2-7H,8H2,1H3
InChIKeyHGOMCAHUEGNHQP-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.22
Rot. Bonds1

About 2-(1-methylpyrazole-3-carbonyl)-3H-isoindol-1-one

2-(1-methylpyrazole-3-carbonyl)-3H-isoindol-1-one (PubChem CID 172726903) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-(1-methylpyrazole-3-carbonyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(1-methylpyrazole-3-carbonyl)-3H-isoindol-1-one
PubChem CID172726903
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name2-(1-methylpyrazole-3-carbonyl)-3H-isoindol-1-one
SMILESCn1ccc(C(=O)N2Cc3ccccc3C2=O)n1
InChIInChI=1S/C13H11N3O2/c1-15-7-6-11(14-15)13(18)16-8-9-4-2-3-5-10(9)12(16)17/h2-7H,8H2,1H3
InChIKeyHGOMCAHUEGNHQP-UHFFFAOYSA-N
XLogP1.22
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.22
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

3-oxo-1H-isoindole-2-carboxylic acid;hydrochloride
CID 70554924
N-methyl-3-oxo-1H-isoindole-2-carboxamide
CID 90890545
2-(4-fluorobenzoyl)-3H-isoindol-1-one
CID 24763674
2-(furan-2-carbonyl)-3H-isoindol-1-one
CID 102488354
(3R)-2-(1-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103116430
(4-methylpiperazin-1-yl)-(1-methylpyrazol-3-yl)methanone
CID 2172453
methyl 2-(3-oxo-1H-isoindole-2-carbonyl)-1,3-oxazole-4-carboxylate
CID 67304661
pyrazol-1-yl 3-oxo-1H-isoindole-2-carboxylate
CID 146279459
[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 110108608
(1-methylpyrazol-3-yl)-piperidin-1-ylmethanone
CID 19577577
(1-methylpyrazol-3-yl)-(2,3,4,6-tetramethylpiperazin-1-yl)methanone
CID 126835685
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-3-yl)methanone
CID 103121100

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazole-3-carbonyl)-3H-isoindol-1-one?
The IUPAC name of 2-(1-methylpyrazole-3-carbonyl)-3H-isoindol-1-one (CID 172726903) is 2-(1-methylpyrazole-3-carbonyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(1-methylpyrazole-3-carbonyl)-3H-isoindol-1-one?
The canonical SMILES for 2-(1-methylpyrazole-3-carbonyl)-3H-isoindol-1-one is Cn1ccc(C(=O)N2Cc3ccccc3C2=O)n1.
What is the InChIKey of 2-(1-methylpyrazole-3-carbonyl)-3H-isoindol-1-one?
The InChIKey is HGOMCAHUEGNHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-15-7-6-11(14-15)13(18)16-8-9-4-2-3-5-10(9)12(16)17/h2-7H,8H2,1H3.
What are the key properties of 2-(1-methylpyrazole-3-carbonyl)-3H-isoindol-1-one?
2-(1-methylpyrazole-3-carbonyl)-3H-isoindol-1-one has a molecular weight of 241.25 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazole-3-carbonyl)-3H-isoindol-1-one is sourced from PubChem (CID 172726903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).