tert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate

C23H20ClN5O3S — CID 46184120

IUPACtert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(-c2cnn(-c3ccc(Cl)cc3)c2)csc1NC(=O)c1cnccn1
InChIInChI=1S/C23H20ClN5O3S/c1-23(2,3)32-22(31)19-17(13-33-21(19)28-20(30)18-11-25-8-9-26-18)14-10-27-29(12-14)16-6-4-15(24)5-7-16/h4-13H,1-3H3,(H,28,30)
InChIKeyQJSKUMJRSOULEN-UHFFFAOYSA-N
MW481.97 g/mol
LogP5.25
Rot. Bonds5

About tert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate

tert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate (PubChem CID 46184120) has the molecular formula C23H20ClN5O3S and a molecular weight of 481.97 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
PubChem CID46184120
Molecular FormulaC23H20ClN5O3S
Molecular Weight481.97 g/mol
Exact Mass481.10
IUPAC Nametert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(-c2cnn(-c3ccc(Cl)cc3)c2)csc1NC(=O)c1cnccn1
InChIInChI=1S/C23H20ClN5O3S/c1-23(2,3)32-22(31)19-17(13-33-21(19)28-20(30)18-11-25-8-9-26-18)14-10-27-29(12-14)16-6-4-15(24)5-7-16/h4-13H,1-3H3,(H,28,30)
InChIKeyQJSKUMJRSOULEN-UHFFFAOYSA-N
XLogP5.25
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.97
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate (CID 46184120) is tert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate is CC(C)(C)OC(=O)c1c(-c2cnn(-c3ccc(Cl)cc3)c2)csc1NC(=O)c1cnccn1.
What is the InChIKey of tert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate?
The InChIKey is QJSKUMJRSOULEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3S/c1-23(2,3)32-22(31)19-17(13-33-21(19)28-20(30)18-11-25-8-9-26-18)14-10-27-29(12-14)16-6-4-15(24)5-7-16/h4-13H,1-3H3,(H,28,30).
What are the key properties of tert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate?
tert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate has a molecular weight of 481.97 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 46184120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).