4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid

C20H13ClN4O3S — CID 58337846

IUPAC4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2cnn(-c3ccc(Cl)cc3)c2)c1C(=O)O)c1cccnc1
InChIInChI=1S/C20H13ClN4O3S/c21-14-3-5-15(6-4-14)25-10-13(9-23-25)16-11-29-19(17(16)20(27)28)24-18(26)12-2-1-7-22-8-12/h1-11H,(H,24,26)(H,27,28)
InChIKeyLHYUXUFYCCMOBC-UHFFFAOYSA-N
MW424.87 g/mol
LogP4.60
Rot. Bonds5

About 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid

4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 58337846) has the molecular formula C20H13ClN4O3S and a molecular weight of 424.87 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid
PubChem CID58337846
Molecular FormulaC20H13ClN4O3S
Molecular Weight424.87 g/mol
Exact Mass424.04
IUPAC Name4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2cnn(-c3ccc(Cl)cc3)c2)c1C(=O)O)c1cccnc1
InChIInChI=1S/C20H13ClN4O3S/c21-14-3-5-15(6-4-14)25-10-13(9-23-25)16-11-29-19(17(16)20(27)28)24-18(26)12-2-1-7-22-8-12/h1-11H,(H,24,26)(H,27,28)
InChIKeyLHYUXUFYCCMOBC-UHFFFAOYSA-N
XLogP4.60
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid (CID 58337846) is 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid is O=C(Nc1scc(-c2cnn(-c3ccc(Cl)cc3)c2)c1C(=O)O)c1cccnc1.
What is the InChIKey of 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is LHYUXUFYCCMOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4O3S/c21-14-3-5-15(6-4-14)25-10-13(9-23-25)16-11-29-19(17(16)20(27)28)24-18(26)12-2-1-7-22-8-12/h1-11H,(H,24,26)(H,27,28).
What are the key properties of 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid?
4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 424.87 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 58337846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).