ethyl 5-amino-1-[6-(benzylamino)pyridazin-3-yl]pyrazole-4-carboxylate

C17H18N6O2 — CID 6410561

IUPACethyl 5-amino-1-[6-(benzylamino)pyridazin-3-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NCc3ccccc3)nn2)c1N
InChIInChI=1S/C17H18N6O2/c1-2-25-17(24)13-11-20-23(16(13)18)15-9-8-14(21-22-15)19-10-12-6-4-3-5-7-12/h3-9,11H,2,10,18H2,1H3,(H,19,21)
InChIKeyOIWCIRNTKPFHBC-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.03
Rot. Bonds6

About ethyl 5-amino-1-[6-(benzylamino)pyridazin-3-yl]pyrazole-4-carboxylate

ethyl 5-amino-1-[6-(benzylamino)pyridazin-3-yl]pyrazole-4-carboxylate (PubChem CID 6410561) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is ethyl 5-amino-1-[6-(benzylamino)pyridazin-3-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[6-(benzylamino)pyridazin-3-yl]pyrazole-4-carboxylate
PubChem CID6410561
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Nameethyl 5-amino-1-[6-(benzylamino)pyridazin-3-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NCc3ccccc3)nn2)c1N
InChIInChI=1S/C17H18N6O2/c1-2-25-17(24)13-11-20-23(16(13)18)15-9-8-14(21-22-15)19-10-12-6-4-3-5-7-12/h3-9,11H,2,10,18H2,1H3,(H,19,21)
InChIKeyOIWCIRNTKPFHBC-UHFFFAOYSA-N
XLogP2.03
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[6-(benzylamino)pyridazin-3-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[6-(benzylamino)pyridazin-3-yl]pyrazole-4-carboxylate (CID 6410561) is ethyl 5-amino-1-[6-(benzylamino)pyridazin-3-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[6-(benzylamino)pyridazin-3-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[6-(benzylamino)pyridazin-3-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(NCc3ccccc3)nn2)c1N.
What is the InChIKey of ethyl 5-amino-1-[6-(benzylamino)pyridazin-3-yl]pyrazole-4-carboxylate?
The InChIKey is OIWCIRNTKPFHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-2-25-17(24)13-11-20-23(16(13)18)15-9-8-14(21-22-15)19-10-12-6-4-3-5-7-12/h3-9,11H,2,10,18H2,1H3,(H,19,21).
What are the key properties of ethyl 5-amino-1-[6-(benzylamino)pyridazin-3-yl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[6-(benzylamino)pyridazin-3-yl]pyrazole-4-carboxylate has a molecular weight of 338.37 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[6-(benzylamino)pyridazin-3-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 6410561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).