4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid

C21H13ClFN3O3S — CID 46183639

IUPAC4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2cnn(-c3ccc(Cl)cc3)c2)c1C(=O)O)c1cccc(F)c1
InChIInChI=1S/C21H13ClFN3O3S/c22-14-4-6-16(7-5-14)26-10-13(9-24-26)17-11-30-20(18(17)21(28)29)25-19(27)12-2-1-3-15(23)8-12/h1-11H,(H,25,27)(H,28,29)
InChIKeyXBRJYVHVFUGVHX-UHFFFAOYSA-N
MW441.87 g/mol
LogP5.34
Rot. Bonds5

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

4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid (PubChem CID 46183639) has the molecular formula C21H13ClFN3O3S and a molecular weight of 441.87 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
PubChem CID46183639
Molecular FormulaC21H13ClFN3O3S
Molecular Weight441.87 g/mol
Exact Mass441.04
IUPAC Name4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2cnn(-c3ccc(Cl)cc3)c2)c1C(=O)O)c1cccc(F)c1
InChIInChI=1S/C21H13ClFN3O3S/c22-14-4-6-16(7-5-14)26-10-13(9-24-26)17-11-30-20(18(17)21(28)29)25-19(27)12-2-1-3-15(23)8-12/h1-11H,(H,25,27)(H,28,29)
InChIKeyXBRJYVHVFUGVHX-UHFFFAOYSA-N
XLogP5.34
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.87
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid (CID 46183639) is 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid is O=C(Nc1scc(-c2cnn(-c3ccc(Cl)cc3)c2)c1C(=O)O)c1cccc(F)c1.
What is the InChIKey of 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The InChIKey is XBRJYVHVFUGVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFN3O3S/c22-14-4-6-16(7-5-14)26-10-13(9-24-26)17-11-30-20(18(17)21(28)29)25-19(27)12-2-1-3-15(23)8-12/h1-11H,(H,25,27)(H,28,29).
What are the key properties of 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid has a molecular weight of 441.87 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 46183639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).