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

C37H29ClN10O6S2 — CID 67308205

IUPAC5-tert-butyl-4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-pyrazin-2-yl-2-(pyridazine-4-carbonylamino)thiophene-3-carboxylic acid
SMILESCC(C)(C)c1sc(NC(=O)c2cnccn2)c(C(=O)O)c1-c1cnn(-c2ccc(Cl)cc2)c1.O=C(Nc1scc(-c2cnccn2)c1C(=O)O)c1ccnnc1
InChIInChI=1S/C23H20ClN5O3S.C14H9N5O3S/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;20-12(8-1-2-17-18-5-8)19-13-11(14(21)22)9(7-23-13)10-6-15-3-4-16-10/h4-12H,1-3H3,(H,28,30)(H,31,32);1-7H,(H,19,20)(H,21,22)
InChIKeyHOQYZHPMGDYJHP-UHFFFAOYSA-N
MW809.29 g/mol
LogP7.24
Rot. Bonds9

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

5-tert-butyl-4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-pyrazin-2-yl-2-(pyridazine-4-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 67308205) has the molecular formula C37H29ClN10O6S2 and a molecular weight of 809.29 g/mol. Its IUPAC name is 5-tert-butyl-4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-pyrazin-2-yl-2-(pyridazine-4-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;4-pyrazin-2-yl-2-(pyridazine-4-carbonylamino)thiophene-3-carboxylic acid
PubChem CID67308205
Molecular FormulaC37H29ClN10O6S2
Molecular Weight809.29 g/mol
Exact Mass808.14
IUPAC Name5-tert-butyl-4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-pyrazin-2-yl-2-(pyridazine-4-carbonylamino)thiophene-3-carboxylic acid
SMILESCC(C)(C)c1sc(NC(=O)c2cnccn2)c(C(=O)O)c1-c1cnn(-c2ccc(Cl)cc2)c1.O=C(Nc1scc(-c2cnccn2)c1C(=O)O)c1ccnnc1
InChIInChI=1S/C23H20ClN5O3S.C14H9N5O3S/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;20-12(8-1-2-17-18-5-8)19-13-11(14(21)22)9(7-23-13)10-6-15-3-4-16-10/h4-12H,1-3H3,(H,28,30)(H,31,32);1-7H,(H,19,20)(H,21,22)
InChIKeyHOQYZHPMGDYJHP-UHFFFAOYSA-N
XLogP7.24
TPSA227.96 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.29
LogP ≤ 57.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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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;4-pyrazin-2-yl-2-(pyridazine-4-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;4-pyrazin-2-yl-2-(pyridazine-4-carbonylamino)thiophene-3-carboxylic acid (CID 67308205) is 5-tert-butyl-4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-pyrazin-2-yl-2-(pyridazine-4-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;4-pyrazin-2-yl-2-(pyridazine-4-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;4-pyrazin-2-yl-2-(pyridazine-4-carbonylamino)thiophene-3-carboxylic acid is CC(C)(C)c1sc(NC(=O)c2cnccn2)c(C(=O)O)c1-c1cnn(-c2ccc(Cl)cc2)c1.O=C(Nc1scc(-c2cnccn2)c1C(=O)O)c1ccnnc1.
What is the InChIKey of 5-tert-butyl-4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-pyrazin-2-yl-2-(pyridazine-4-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is HOQYZHPMGDYJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3S.C14H9N5O3S/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;20-12(8-1-2-17-18-5-8)19-13-11(14(21)22)9(7-23-13)10-6-15-3-4-16-10/h4-12H,1-3H3,(H,28,30)(H,31,32);1-7H,(H,19,20)(H,21,22).
What are the key properties of 5-tert-butyl-4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-pyrazin-2-yl-2-(pyridazine-4-carbonylamino)thiophene-3-carboxylic acid?
5-tert-butyl-4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-pyrazin-2-yl-2-(pyridazine-4-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 809.29 g/mol, XLogP of 7.24, 9 rotatable bonds, 4 hydrogen bond donors, and 14 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;4-pyrazin-2-yl-2-(pyridazine-4-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 67308205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).