[4-(thiophene-2-carbonylamino)phenyl] 5-ethyl-1-(6-methoxypyridazin-3-yl)pyrazole-4-carboxylate

C22H19N5O4S — CID 46589543

IUPAC[4-(thiophene-2-carbonylamino)phenyl] 5-ethyl-1-(6-methoxypyridazin-3-yl)pyrazole-4-carboxylate
SMILESCCc1c(C(=O)Oc2ccc(NC(=O)c3cccs3)cc2)cnn1-c1ccc(OC)nn1
InChIInChI=1S/C22H19N5O4S/c1-3-17-16(13-23-27(17)19-10-11-20(30-2)26-25-19)22(29)31-15-8-6-14(7-9-15)24-21(28)18-5-4-12-32-18/h4-13H,3H2,1-2H3,(H,24,28)
InChIKeyHIMBJWSOTKJZIY-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.77
Rot. Bonds7

About [4-(thiophene-2-carbonylamino)phenyl] 5-ethyl-1-(6-methoxypyridazin-3-yl)pyrazole-4-carboxylate

[4-(thiophene-2-carbonylamino)phenyl] 5-ethyl-1-(6-methoxypyridazin-3-yl)pyrazole-4-carboxylate (PubChem CID 46589543) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is [4-(thiophene-2-carbonylamino)phenyl] 5-ethyl-1-(6-methoxypyridazin-3-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[4-(thiophene-2-carbonylamino)phenyl] 5-ethyl-1-(6-methoxypyridazin-3-yl)pyrazole-4-carboxylate
PubChem CID46589543
Molecular FormulaC22H19N5O4S
Molecular Weight449.49 g/mol
Exact Mass449.12
IUPAC Name[4-(thiophene-2-carbonylamino)phenyl] 5-ethyl-1-(6-methoxypyridazin-3-yl)pyrazole-4-carboxylate
SMILESCCc1c(C(=O)Oc2ccc(NC(=O)c3cccs3)cc2)cnn1-c1ccc(OC)nn1
InChIInChI=1S/C22H19N5O4S/c1-3-17-16(13-23-27(17)19-10-11-20(30-2)26-25-19)22(29)31-15-8-6-14(7-9-15)24-21(28)18-5-4-12-32-18/h4-13H,3H2,1-2H3,(H,24,28)
InChIKeyHIMBJWSOTKJZIY-UHFFFAOYSA-N
XLogP3.77
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 5-ethyl-1-(6-methoxypyridazin-3-yl)pyrazole-4-carboxylate?
The IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 5-ethyl-1-(6-methoxypyridazin-3-yl)pyrazole-4-carboxylate (CID 46589543) is [4-(thiophene-2-carbonylamino)phenyl] 5-ethyl-1-(6-methoxypyridazin-3-yl)pyrazole-4-carboxylate.
What is the SMILES notation for [4-(thiophene-2-carbonylamino)phenyl] 5-ethyl-1-(6-methoxypyridazin-3-yl)pyrazole-4-carboxylate?
The canonical SMILES for [4-(thiophene-2-carbonylamino)phenyl] 5-ethyl-1-(6-methoxypyridazin-3-yl)pyrazole-4-carboxylate is CCc1c(C(=O)Oc2ccc(NC(=O)c3cccs3)cc2)cnn1-c1ccc(OC)nn1.
What is the InChIKey of [4-(thiophene-2-carbonylamino)phenyl] 5-ethyl-1-(6-methoxypyridazin-3-yl)pyrazole-4-carboxylate?
The InChIKey is HIMBJWSOTKJZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4S/c1-3-17-16(13-23-27(17)19-10-11-20(30-2)26-25-19)22(29)31-15-8-6-14(7-9-15)24-21(28)18-5-4-12-32-18/h4-13H,3H2,1-2H3,(H,24,28).
What are the key properties of [4-(thiophene-2-carbonylamino)phenyl] 5-ethyl-1-(6-methoxypyridazin-3-yl)pyrazole-4-carboxylate?
[4-(thiophene-2-carbonylamino)phenyl] 5-ethyl-1-(6-methoxypyridazin-3-yl)pyrazole-4-carboxylate has a molecular weight of 449.49 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiophene-2-carbonylamino)phenyl] 5-ethyl-1-(6-methoxypyridazin-3-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 46589543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).