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

C16H14ClN5O2 — CID 127040573

IUPACethyl 5-amino-1-[6-(4-chlorophenyl)pyridazin-3-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(-c3ccc(Cl)cc3)nn2)c1N
InChIInChI=1S/C16H14ClN5O2/c1-2-24-16(23)12-9-19-22(15(12)18)14-8-7-13(20-21-14)10-3-5-11(17)6-4-10/h3-9H,2,18H2,1H3
InChIKeyXLTABBPJALUMHY-UHFFFAOYSA-N
MW343.77 g/mol
LogP2.74
Rot. Bonds4

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

ethyl 5-amino-1-[6-(4-chlorophenyl)pyridazin-3-yl]pyrazole-4-carboxylate (PubChem CID 127040573) has the molecular formula C16H14ClN5O2 and a molecular weight of 343.77 g/mol. Its IUPAC name is ethyl 5-amino-1-[6-(4-chlorophenyl)pyridazin-3-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[6-(4-chlorophenyl)pyridazin-3-yl]pyrazole-4-carboxylate
PubChem CID127040573
Molecular FormulaC16H14ClN5O2
Molecular Weight343.77 g/mol
Exact Mass343.08
IUPAC Nameethyl 5-amino-1-[6-(4-chlorophenyl)pyridazin-3-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(-c3ccc(Cl)cc3)nn2)c1N
InChIInChI=1S/C16H14ClN5O2/c1-2-24-16(23)12-9-19-22(15(12)18)14-8-7-13(20-21-14)10-3-5-11(17)6-4-10/h3-9H,2,18H2,1H3
InChIKeyXLTABBPJALUMHY-UHFFFAOYSA-N
XLogP2.74
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[6-(4-chlorophenyl)pyridazin-3-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[6-(4-chlorophenyl)pyridazin-3-yl]pyrazole-4-carboxylate (CID 127040573) is ethyl 5-amino-1-[6-(4-chlorophenyl)pyridazin-3-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[6-(4-chlorophenyl)pyridazin-3-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[6-(4-chlorophenyl)pyridazin-3-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(-c3ccc(Cl)cc3)nn2)c1N.
What is the InChIKey of ethyl 5-amino-1-[6-(4-chlorophenyl)pyridazin-3-yl]pyrazole-4-carboxylate?
The InChIKey is XLTABBPJALUMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O2/c1-2-24-16(23)12-9-19-22(15(12)18)14-8-7-13(20-21-14)10-3-5-11(17)6-4-10/h3-9H,2,18H2,1H3.
What are the key properties of ethyl 5-amino-1-[6-(4-chlorophenyl)pyridazin-3-yl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[6-(4-chlorophenyl)pyridazin-3-yl]pyrazole-4-carboxylate has a molecular weight of 343.77 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[6-(4-chlorophenyl)pyridazin-3-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 127040573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).