9-methoxy-5-nitro-3H-pyrazolo[4,3-a]phenanthridine

C15H10N4O3 — CID 118711716

IUPAC9-methoxy-5-nitro-3H-pyrazolo[4,3-a]phenanthridine
SMILESCOc1ccc2c(cnc3c([N+](=O)[O-])cc4[nH]ncc4c32)c1
InChIInChI=1S/C15H10N4O3/c1-22-9-2-3-10-8(4-9)6-16-15-13(19(20)21)5-12-11(14(10)15)7-17-18-12/h2-7H,1H3,(H,17,18)
InChIKeyLCDAETYKSLPKDG-UHFFFAOYSA-N
MW294.27 g/mol
LogP3.18
Rot. Bonds2

About 9-methoxy-5-nitro-3H-pyrazolo[4,3-a]phenanthridine

9-methoxy-5-nitro-3H-pyrazolo[4,3-a]phenanthridine (PubChem CID 118711716) has the molecular formula C15H10N4O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 9-methoxy-5-nitro-3H-pyrazolo[4,3-a]phenanthridine.

Molecular Properties

Compound Name9-methoxy-5-nitro-3H-pyrazolo[4,3-a]phenanthridine
PubChem CID118711716
Molecular FormulaC15H10N4O3
Molecular Weight294.27 g/mol
Exact Mass294.08
IUPAC Name9-methoxy-5-nitro-3H-pyrazolo[4,3-a]phenanthridine
SMILESCOc1ccc2c(cnc3c([N+](=O)[O-])cc4[nH]ncc4c32)c1
InChIInChI=1S/C15H10N4O3/c1-22-9-2-3-10-8(4-9)6-16-15-13(19(20)21)5-12-11(14(10)15)7-17-18-12/h2-7H,1H3,(H,17,18)
InChIKeyLCDAETYKSLPKDG-UHFFFAOYSA-N
XLogP3.18
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-5-nitro-3H-pyrazolo[4,3-a]phenanthridine?
The IUPAC name of 9-methoxy-5-nitro-3H-pyrazolo[4,3-a]phenanthridine (CID 118711716) is 9-methoxy-5-nitro-3H-pyrazolo[4,3-a]phenanthridine.
What is the SMILES notation for 9-methoxy-5-nitro-3H-pyrazolo[4,3-a]phenanthridine?
The canonical SMILES for 9-methoxy-5-nitro-3H-pyrazolo[4,3-a]phenanthridine is COc1ccc2c(cnc3c([N+](=O)[O-])cc4[nH]ncc4c32)c1.
What is the InChIKey of 9-methoxy-5-nitro-3H-pyrazolo[4,3-a]phenanthridine?
The InChIKey is LCDAETYKSLPKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O3/c1-22-9-2-3-10-8(4-9)6-16-15-13(19(20)21)5-12-11(14(10)15)7-17-18-12/h2-7H,1H3,(H,17,18).
What are the key properties of 9-methoxy-5-nitro-3H-pyrazolo[4,3-a]phenanthridine?
9-methoxy-5-nitro-3H-pyrazolo[4,3-a]phenanthridine has a molecular weight of 294.27 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-5-nitro-3H-pyrazolo[4,3-a]phenanthridine is sourced from PubChem (CID 118711716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).