4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid

C23H18FN3O3S — CID 46183889

IUPAC4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
SMILESCc1nn(-c2ccccc2)c(C)c1-c1csc(NC(=O)c2cccc(F)c2)c1C(=O)O
InChIInChI=1S/C23H18FN3O3S/c1-13-19(14(2)27(26-13)17-9-4-3-5-10-17)18-12-31-22(20(18)23(29)30)25-21(28)15-7-6-8-16(24)11-15/h3-12H,1-2H3,(H,25,28)(H,29,30)
InChIKeyOUYLZUSPOYSURH-UHFFFAOYSA-N
MW435.48 g/mol
LogP5.31
Rot. Bonds5

About 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid

4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid (PubChem CID 46183889) has the molecular formula C23H18FN3O3S and a molecular weight of 435.48 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
PubChem CID46183889
Molecular FormulaC23H18FN3O3S
Molecular Weight435.48 g/mol
Exact Mass435.11
IUPAC Name4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
SMILESCc1nn(-c2ccccc2)c(C)c1-c1csc(NC(=O)c2cccc(F)c2)c1C(=O)O
InChIInChI=1S/C23H18FN3O3S/c1-13-19(14(2)27(26-13)17-9-4-3-5-10-17)18-12-31-22(20(18)23(29)30)25-21(28)15-7-6-8-16(24)11-15/h3-12H,1-2H3,(H,25,28)(H,29,30)
InChIKeyOUYLZUSPOYSURH-UHFFFAOYSA-N
XLogP5.31
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid (CID 46183889) is 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid is Cc1nn(-c2ccccc2)c(C)c1-c1csc(NC(=O)c2cccc(F)c2)c1C(=O)O.
What is the InChIKey of 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The InChIKey is OUYLZUSPOYSURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O3S/c1-13-19(14(2)27(26-13)17-9-4-3-5-10-17)18-12-31-22(20(18)23(29)30)25-21(28)15-7-6-8-16(24)11-15/h3-12H,1-2H3,(H,25,28)(H,29,30).
What are the key properties of 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid has a molecular weight of 435.48 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 46183889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).