1-methyl-2-(4-nitrophenyl)pyrazolo[5,1-a]isoquinoline

C18H13N3O2 — CID 134909172

IUPAC1-methyl-2-(4-nitrophenyl)pyrazolo[5,1-a]isoquinoline
SMILESCc1c(-c2ccc([N+](=O)[O-])cc2)nn2ccc3ccccc3c12
InChIInChI=1S/C18H13N3O2/c1-12-17(14-6-8-15(9-7-14)21(22)23)19-20-11-10-13-4-2-3-5-16(13)18(12)20/h2-11H,1H3
InChIKeyOOSAUPOJMGQYPO-UHFFFAOYSA-N
MW303.32 g/mol
LogP4.37
Rot. Bonds2

About 1-methyl-2-(4-nitrophenyl)pyrazolo[5,1-a]isoquinoline

1-methyl-2-(4-nitrophenyl)pyrazolo[5,1-a]isoquinoline (PubChem CID 134909172) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 1-methyl-2-(4-nitrophenyl)pyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name1-methyl-2-(4-nitrophenyl)pyrazolo[5,1-a]isoquinoline
PubChem CID134909172
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name1-methyl-2-(4-nitrophenyl)pyrazolo[5,1-a]isoquinoline
SMILESCc1c(-c2ccc([N+](=O)[O-])cc2)nn2ccc3ccccc3c12
InChIInChI=1S/C18H13N3O2/c1-12-17(14-6-8-15(9-7-14)21(22)23)19-20-11-10-13-4-2-3-5-16(13)18(12)20/h2-11H,1H3
InChIKeyOOSAUPOJMGQYPO-UHFFFAOYSA-N
XLogP4.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(4-nitrophenyl)pyrazolo[5,1-a]isoquinoline?
The IUPAC name of 1-methyl-2-(4-nitrophenyl)pyrazolo[5,1-a]isoquinoline (CID 134909172) is 1-methyl-2-(4-nitrophenyl)pyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 1-methyl-2-(4-nitrophenyl)pyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 1-methyl-2-(4-nitrophenyl)pyrazolo[5,1-a]isoquinoline is Cc1c(-c2ccc([N+](=O)[O-])cc2)nn2ccc3ccccc3c12.
What is the InChIKey of 1-methyl-2-(4-nitrophenyl)pyrazolo[5,1-a]isoquinoline?
The InChIKey is OOSAUPOJMGQYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c1-12-17(14-6-8-15(9-7-14)21(22)23)19-20-11-10-13-4-2-3-5-16(13)18(12)20/h2-11H,1H3.
What are the key properties of 1-methyl-2-(4-nitrophenyl)pyrazolo[5,1-a]isoquinoline?
1-methyl-2-(4-nitrophenyl)pyrazolo[5,1-a]isoquinoline has a molecular weight of 303.32 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(4-nitrophenyl)pyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 134909172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).