4-(2,5-dimethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid

C17H14FN3O3S — CID 46183642

IUPAC4-(2,5-dimethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
SMILESCc1cc(-c2csc(NC(=O)c3cccc(F)c3)c2C(=O)O)n(C)n1
InChIInChI=1S/C17H14FN3O3S/c1-9-6-13(21(2)20-9)12-8-25-16(14(12)17(23)24)19-15(22)10-4-3-5-11(18)7-10/h3-8H,1-2H3,(H,19,22)(H,23,24)
InChIKeySQAMBADLVYEZHK-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.55
Rot. Bonds4

About 4-(2,5-dimethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid

4-(2,5-dimethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid (PubChem CID 46183642) has the molecular formula C17H14FN3O3S and a molecular weight of 359.38 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,5-dimethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
PubChem CID46183642
Molecular FormulaC17H14FN3O3S
Molecular Weight359.38 g/mol
Exact Mass359.07
IUPAC Name4-(2,5-dimethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
SMILESCc1cc(-c2csc(NC(=O)c3cccc(F)c3)c2C(=O)O)n(C)n1
InChIInChI=1S/C17H14FN3O3S/c1-9-6-13(21(2)20-9)12-8-25-16(14(12)17(23)24)19-15(22)10-4-3-5-11(18)7-10/h3-8H,1-2H3,(H,19,22)(H,23,24)
InChIKeySQAMBADLVYEZHK-UHFFFAOYSA-N
XLogP3.55
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(2,5-dimethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid (CID 46183642) is 4-(2,5-dimethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(2,5-dimethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(2,5-dimethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid is Cc1cc(-c2csc(NC(=O)c3cccc(F)c3)c2C(=O)O)n(C)n1.
What is the InChIKey of 4-(2,5-dimethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The InChIKey is SQAMBADLVYEZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3S/c1-9-6-13(21(2)20-9)12-8-25-16(14(12)17(23)24)19-15(22)10-4-3-5-11(18)7-10/h3-8H,1-2H3,(H,19,22)(H,23,24).
What are the key properties of 4-(2,5-dimethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
4-(2,5-dimethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid has a molecular weight of 359.38 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 46183642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).