ethyl 3-methyl-2-(3-nitrophenyl)-7-oxo-6-propylpyrazolo[3,4-d]pyridazine-4-carboxylate

C18H19N5O5 — CID 46887238

IUPACethyl 3-methyl-2-(3-nitrophenyl)-7-oxo-6-propylpyrazolo[3,4-d]pyridazine-4-carboxylate
SMILESCCCn1nc(C(=O)OCC)c2c(C)n(-c3cccc([N+](=O)[O-])c3)nc2c1=O
InChIInChI=1S/C18H19N5O5/c1-4-9-21-17(24)15-14(16(19-21)18(25)28-5-2)11(3)22(20-15)12-7-6-8-13(10-12)23(26)27/h6-8,10H,4-5,9H2,1-3H3
InChIKeySWBBTMGPRSGPCD-UHFFFAOYSA-N
MW385.38 g/mol
LogP2.39
Rot. Bonds6

About ethyl 3-methyl-2-(3-nitrophenyl)-7-oxo-6-propylpyrazolo[3,4-d]pyridazine-4-carboxylate

ethyl 3-methyl-2-(3-nitrophenyl)-7-oxo-6-propylpyrazolo[3,4-d]pyridazine-4-carboxylate (PubChem CID 46887238) has the molecular formula C18H19N5O5 and a molecular weight of 385.38 g/mol. Its IUPAC name is ethyl 3-methyl-2-(3-nitrophenyl)-7-oxo-6-propylpyrazolo[3,4-d]pyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(3-nitrophenyl)-7-oxo-6-propylpyrazolo[3,4-d]pyridazine-4-carboxylate
PubChem CID46887238
Molecular FormulaC18H19N5O5
Molecular Weight385.38 g/mol
Exact Mass385.14
IUPAC Nameethyl 3-methyl-2-(3-nitrophenyl)-7-oxo-6-propylpyrazolo[3,4-d]pyridazine-4-carboxylate
SMILESCCCn1nc(C(=O)OCC)c2c(C)n(-c3cccc([N+](=O)[O-])c3)nc2c1=O
InChIInChI=1S/C18H19N5O5/c1-4-9-21-17(24)15-14(16(19-21)18(25)28-5-2)11(3)22(20-15)12-7-6-8-13(10-12)23(26)27/h6-8,10H,4-5,9H2,1-3H3
InChIKeySWBBTMGPRSGPCD-UHFFFAOYSA-N
XLogP2.39
TPSA122.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 ethyl 3-methyl-2-(3-nitrophenyl)-7-oxo-6-propylpyrazolo[3,4-d]pyridazine-4-carboxylate?
The IUPAC name of ethyl 3-methyl-2-(3-nitrophenyl)-7-oxo-6-propylpyrazolo[3,4-d]pyridazine-4-carboxylate (CID 46887238) is ethyl 3-methyl-2-(3-nitrophenyl)-7-oxo-6-propylpyrazolo[3,4-d]pyridazine-4-carboxylate.
What is the SMILES notation for ethyl 3-methyl-2-(3-nitrophenyl)-7-oxo-6-propylpyrazolo[3,4-d]pyridazine-4-carboxylate?
The canonical SMILES for ethyl 3-methyl-2-(3-nitrophenyl)-7-oxo-6-propylpyrazolo[3,4-d]pyridazine-4-carboxylate is CCCn1nc(C(=O)OCC)c2c(C)n(-c3cccc([N+](=O)[O-])c3)nc2c1=O.
What is the InChIKey of ethyl 3-methyl-2-(3-nitrophenyl)-7-oxo-6-propylpyrazolo[3,4-d]pyridazine-4-carboxylate?
The InChIKey is SWBBTMGPRSGPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5/c1-4-9-21-17(24)15-14(16(19-21)18(25)28-5-2)11(3)22(20-15)12-7-6-8-13(10-12)23(26)27/h6-8,10H,4-5,9H2,1-3H3.
What are the key properties of ethyl 3-methyl-2-(3-nitrophenyl)-7-oxo-6-propylpyrazolo[3,4-d]pyridazine-4-carboxylate?
ethyl 3-methyl-2-(3-nitrophenyl)-7-oxo-6-propylpyrazolo[3,4-d]pyridazine-4-carboxylate has a molecular weight of 385.38 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(3-nitrophenyl)-7-oxo-6-propylpyrazolo[3,4-d]pyridazine-4-carboxylate is sourced from PubChem (CID 46887238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).