7-methyl-4-naphthalen-2-yl-2-(3-nitrophenyl)pyrazolo[3,4-d]pyridazine

C22H15N5O2 — CID 44532668

IUPAC7-methyl-4-naphthalen-2-yl-2-(3-nitrophenyl)pyrazolo[3,4-d]pyridazine
SMILESCc1nnc(-c2ccc3ccccc3c2)c2cn(-c3cccc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C22H15N5O2/c1-14-21-20(13-26(25-21)18-7-4-8-19(12-18)27(28)29)22(24-23-14)17-10-9-15-5-2-3-6-16(15)11-17/h2-13H,1H3
InChIKeyCRGMXPIVQGXHTR-UHFFFAOYSA-N
MW381.40 g/mol
LogP4.85
Rot. Bonds3

About 7-methyl-4-naphthalen-2-yl-2-(3-nitrophenyl)pyrazolo[3,4-d]pyridazine

7-methyl-4-naphthalen-2-yl-2-(3-nitrophenyl)pyrazolo[3,4-d]pyridazine (PubChem CID 44532668) has the molecular formula C22H15N5O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is 7-methyl-4-naphthalen-2-yl-2-(3-nitrophenyl)pyrazolo[3,4-d]pyridazine.

Molecular Properties

Compound Name7-methyl-4-naphthalen-2-yl-2-(3-nitrophenyl)pyrazolo[3,4-d]pyridazine
PubChem CID44532668
Molecular FormulaC22H15N5O2
Molecular Weight381.40 g/mol
Exact Mass381.12
IUPAC Name7-methyl-4-naphthalen-2-yl-2-(3-nitrophenyl)pyrazolo[3,4-d]pyridazine
SMILESCc1nnc(-c2ccc3ccccc3c2)c2cn(-c3cccc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C22H15N5O2/c1-14-21-20(13-26(25-21)18-7-4-8-19(12-18)27(28)29)22(24-23-14)17-10-9-15-5-2-3-6-16(15)11-17/h2-13H,1H3
InChIKeyCRGMXPIVQGXHTR-UHFFFAOYSA-N
XLogP4.85
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 7-methyl-4-naphthalen-2-yl-2-(3-nitrophenyl)pyrazolo[3,4-d]pyridazine?
The IUPAC name of 7-methyl-4-naphthalen-2-yl-2-(3-nitrophenyl)pyrazolo[3,4-d]pyridazine (CID 44532668) is 7-methyl-4-naphthalen-2-yl-2-(3-nitrophenyl)pyrazolo[3,4-d]pyridazine.
What is the SMILES notation for 7-methyl-4-naphthalen-2-yl-2-(3-nitrophenyl)pyrazolo[3,4-d]pyridazine?
The canonical SMILES for 7-methyl-4-naphthalen-2-yl-2-(3-nitrophenyl)pyrazolo[3,4-d]pyridazine is Cc1nnc(-c2ccc3ccccc3c2)c2cn(-c3cccc([N+](=O)[O-])c3)nc12.
What is the InChIKey of 7-methyl-4-naphthalen-2-yl-2-(3-nitrophenyl)pyrazolo[3,4-d]pyridazine?
The InChIKey is CRGMXPIVQGXHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O2/c1-14-21-20(13-26(25-21)18-7-4-8-19(12-18)27(28)29)22(24-23-14)17-10-9-15-5-2-3-6-16(15)11-17/h2-13H,1H3.
What are the key properties of 7-methyl-4-naphthalen-2-yl-2-(3-nitrophenyl)pyrazolo[3,4-d]pyridazine?
7-methyl-4-naphthalen-2-yl-2-(3-nitrophenyl)pyrazolo[3,4-d]pyridazine has a molecular weight of 381.40 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-naphthalen-2-yl-2-(3-nitrophenyl)pyrazolo[3,4-d]pyridazine is sourced from PubChem (CID 44532668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).