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

C23H20ClN5O3S — CID 67308206

IUPAC5-tert-butyl-4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid
SMILESCC(C)(C)c1sc(NC(=O)c2cnccn2)c(C(=O)O)c1-c1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H20ClN5O3S/c1-23(2,3)19-17(13-10-27-29(12-13)15-6-4-14(24)5-7-15)18(22(31)32)21(33-19)28-20(30)16-11-25-8-9-26-16/h4-12H,1-3H3,(H,28,30)(H,31,32)
InChIKeyNQRJLZIQKRLHBS-UHFFFAOYSA-N
MW481.97 g/mol
LogP5.29
Rot. Bonds5

About 5-tert-butyl-4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid

5-tert-butyl-4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 67308206) has the molecular formula C23H20ClN5O3S and a molecular weight of 481.97 g/mol. Its IUPAC name is 5-tert-butyl-4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid
PubChem CID67308206
Molecular FormulaC23H20ClN5O3S
Molecular Weight481.97 g/mol
Exact Mass481.10
IUPAC Name5-tert-butyl-4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid
SMILESCC(C)(C)c1sc(NC(=O)c2cnccn2)c(C(=O)O)c1-c1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H20ClN5O3S/c1-23(2,3)19-17(13-10-27-29(12-13)15-6-4-14(24)5-7-15)18(22(31)32)21(33-19)28-20(30)16-11-25-8-9-26-16/h4-12H,1-3H3,(H,28,30)(H,31,32)
InChIKeyNQRJLZIQKRLHBS-UHFFFAOYSA-N
XLogP5.29
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.97
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid (CID 67308206) is 5-tert-butyl-4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid is CC(C)(C)c1sc(NC(=O)c2cnccn2)c(C(=O)O)c1-c1cnn(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 5-tert-butyl-4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is NQRJLZIQKRLHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3S/c1-23(2,3)19-17(13-10-27-29(12-13)15-6-4-14(24)5-7-15)18(22(31)32)21(33-19)28-20(30)16-11-25-8-9-26-16/h4-12H,1-3H3,(H,28,30)(H,31,32).
What are the key properties of 5-tert-butyl-4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid?
5-tert-butyl-4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 481.97 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 67308206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).