1-(4-fluorophenyl)-5-(3-methylbutanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid

C16H15FN4O3S — CID 59001280

IUPAC1-(4-fluorophenyl)-5-(3-methylbutanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid
SMILESCC(C)CC(=O)Nc1nc2c(s1)c(C(=O)O)nn2-c1ccc(F)cc1
InChIInChI=1S/C16H15FN4O3S/c1-8(2)7-11(22)18-16-19-14-13(25-16)12(15(23)24)20-21(14)10-5-3-9(17)4-6-10/h3-6,8H,7H2,1-2H3,(H,23,24)(H,18,19,22)
InChIKeySHWKJKLZQCLTPH-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.30
Rot. Bonds5

About 1-(4-fluorophenyl)-5-(3-methylbutanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid

1-(4-fluorophenyl)-5-(3-methylbutanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid (PubChem CID 59001280) has the molecular formula C16H15FN4O3S and a molecular weight of 362.39 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-(3-methylbutanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-(3-methylbutanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid
PubChem CID59001280
Molecular FormulaC16H15FN4O3S
Molecular Weight362.39 g/mol
Exact Mass362.08
IUPAC Name1-(4-fluorophenyl)-5-(3-methylbutanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid
SMILESCC(C)CC(=O)Nc1nc2c(s1)c(C(=O)O)nn2-c1ccc(F)cc1
InChIInChI=1S/C16H15FN4O3S/c1-8(2)7-11(22)18-16-19-14-13(25-16)12(15(23)24)20-21(14)10-5-3-9(17)4-6-10/h3-6,8H,7H2,1-2H3,(H,23,24)(H,18,19,22)
InChIKeySHWKJKLZQCLTPH-UHFFFAOYSA-N
XLogP3.30
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-(3-methylbutanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid?
The IUPAC name of 1-(4-fluorophenyl)-5-(3-methylbutanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid (CID 59001280) is 1-(4-fluorophenyl)-5-(3-methylbutanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-fluorophenyl)-5-(3-methylbutanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid?
The canonical SMILES for 1-(4-fluorophenyl)-5-(3-methylbutanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid is CC(C)CC(=O)Nc1nc2c(s1)c(C(=O)O)nn2-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-(3-methylbutanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid?
The InChIKey is SHWKJKLZQCLTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O3S/c1-8(2)7-11(22)18-16-19-14-13(25-16)12(15(23)24)20-21(14)10-5-3-9(17)4-6-10/h3-6,8H,7H2,1-2H3,(H,23,24)(H,18,19,22).
What are the key properties of 1-(4-fluorophenyl)-5-(3-methylbutanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid?
1-(4-fluorophenyl)-5-(3-methylbutanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid has a molecular weight of 362.39 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-(3-methylbutanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid is sourced from PubChem (CID 59001280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).