2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]isoindole-1,3-dione

C14H13N3O2 — CID 572815

IUPAC2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]isoindole-1,3-dione
SMILESCc1n[nH]c(C)c1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13N3O2/c1-8-12(9(2)16-15-8)7-17-13(18)10-5-3-4-6-11(10)14(17)19/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyOEVCOOMQWXEDOB-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.82
Rot. Bonds2

About 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]isoindole-1,3-dione

2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]isoindole-1,3-dione (PubChem CID 572815) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]isoindole-1,3-dione
PubChem CID572815
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]isoindole-1,3-dione
SMILESCc1n[nH]c(C)c1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13N3O2/c1-8-12(9(2)16-15-8)7-17-13(18)10-5-3-4-6-11(10)14(17)19/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyOEVCOOMQWXEDOB-UHFFFAOYSA-N
XLogP1.82
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]isoindole-1,3-dione (CID 572815) is 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]isoindole-1,3-dione is Cc1n[nH]c(C)c1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]isoindole-1,3-dione?
The InChIKey is OEVCOOMQWXEDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-8-12(9(2)16-15-8)7-17-13(18)10-5-3-4-6-11(10)14(17)19/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]isoindole-1,3-dione?
2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]isoindole-1,3-dione has a molecular weight of 255.28 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 572815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).