pyrazol-1-yl 3-oxo-1H-isoindole-2-carboxylate

C12H9N3O3 — CID 146279459

IUPACpyrazol-1-yl 3-oxo-1H-isoindole-2-carboxylate
SMILESO=C(On1cccn1)N1Cc2ccccc2C1=O
InChIInChI=1S/C12H9N3O3/c16-11-10-5-2-1-4-9(10)8-14(11)12(17)18-15-7-3-6-13-15/h1-7H,8H2
InChIKeyXSNPAMISDCOSHW-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.09
Rot. Bonds1

About pyrazol-1-yl 3-oxo-1H-isoindole-2-carboxylate

pyrazol-1-yl 3-oxo-1H-isoindole-2-carboxylate (PubChem CID 146279459) has the molecular formula C12H9N3O3 and a molecular weight of 243.22 g/mol. Its IUPAC name is pyrazol-1-yl 3-oxo-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Namepyrazol-1-yl 3-oxo-1H-isoindole-2-carboxylate
PubChem CID146279459
Molecular FormulaC12H9N3O3
Molecular Weight243.22 g/mol
Exact Mass243.06
IUPAC Namepyrazol-1-yl 3-oxo-1H-isoindole-2-carboxylate
SMILESO=C(On1cccn1)N1Cc2ccccc2C1=O
InChIInChI=1S/C12H9N3O3/c16-11-10-5-2-1-4-9(10)8-14(11)12(17)18-15-7-3-6-13-15/h1-7H,8H2
InChIKeyXSNPAMISDCOSHW-UHFFFAOYSA-N
XLogP1.09
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-(1-methylpyrazole-3-carbonyl)-3H-isoindol-1-one
CID 172726903
2-(4-fluorobenzoyl)-3H-isoindol-1-one
CID 24763674
2-(furan-2-carbonyl)-3H-isoindol-1-one
CID 102488354
2-stannyl-3H-isoindol-1-one
CID 151195244
methyl 2-(3-oxo-1H-isoindole-2-carbonyl)-1,3-oxazole-4-carboxylate
CID 67304661
pyrazol-1-yl 2,2-dimethylpropanoate
CID 23465091
6H-phenanthridine-5-carbonyl chloride
CID 86183224
2-(piperazine-2-carbonyl)-3H-isoindol-1-one
CID 174880189
2-bromo-3H-isoindol-1-one
CID 86611253
tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate
CID 163719423

Frequently Asked Questions

What is the IUPAC name of pyrazol-1-yl 3-oxo-1H-isoindole-2-carboxylate?
The IUPAC name of pyrazol-1-yl 3-oxo-1H-isoindole-2-carboxylate (CID 146279459) is pyrazol-1-yl 3-oxo-1H-isoindole-2-carboxylate.
What is the SMILES notation for pyrazol-1-yl 3-oxo-1H-isoindole-2-carboxylate?
The canonical SMILES for pyrazol-1-yl 3-oxo-1H-isoindole-2-carboxylate is O=C(On1cccn1)N1Cc2ccccc2C1=O.
What is the InChIKey of pyrazol-1-yl 3-oxo-1H-isoindole-2-carboxylate?
The InChIKey is XSNPAMISDCOSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3/c16-11-10-5-2-1-4-9(10)8-14(11)12(17)18-15-7-3-6-13-15/h1-7H,8H2.
What are the key properties of pyrazol-1-yl 3-oxo-1H-isoindole-2-carboxylate?
pyrazol-1-yl 3-oxo-1H-isoindole-2-carboxylate has a molecular weight of 243.22 g/mol, XLogP of 1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazol-1-yl 3-oxo-1H-isoindole-2-carboxylate is sourced from PubChem (CID 146279459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).