2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4H-isoquinoline-1,3-dione

C15H14ClN3O2 — CID 60796606

IUPAC2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4H-isoquinoline-1,3-dione
SMILESCc1nn(C)c(Cl)c1CN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C15H14ClN3O2/c1-9-12(14(16)18(2)17-9)8-19-13(20)7-10-5-3-4-6-11(10)15(19)21/h3-6H,7-8H2,1-2H3
InChIKeyUNQHDDKNQFHFGL-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.11
Rot. Bonds2

About 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4H-isoquinoline-1,3-dione

2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4H-isoquinoline-1,3-dione (PubChem CID 60796606) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4H-isoquinoline-1,3-dione
PubChem CID60796606
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Name2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4H-isoquinoline-1,3-dione
SMILESCc1nn(C)c(Cl)c1CN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C15H14ClN3O2/c1-9-12(14(16)18(2)17-9)8-19-13(20)7-10-5-3-4-6-11(10)15(19)21/h3-6H,7-8H2,1-2H3
InChIKeyUNQHDDKNQFHFGL-UHFFFAOYSA-N
XLogP2.11
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4H-isoquinoline-1,3-dione (CID 60796606) is 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4H-isoquinoline-1,3-dione is Cc1nn(C)c(Cl)c1CN1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4H-isoquinoline-1,3-dione?
The InChIKey is UNQHDDKNQFHFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c1-9-12(14(16)18(2)17-9)8-19-13(20)7-10-5-3-4-6-11(10)15(19)21/h3-6H,7-8H2,1-2H3.
What are the key properties of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4H-isoquinoline-1,3-dione?
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4H-isoquinoline-1,3-dione has a molecular weight of 303.75 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 60796606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).