4-methyl-2-[1-(3-methylbutyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid

C13H17N3O2S — CID 123151020

IUPAC4-methyl-2-[1-(3-methylbutyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccn(CCC(C)C)n2)sc1C(=O)O
InChIInChI=1S/C13H17N3O2S/c1-8(2)4-6-16-7-5-10(15-16)12-14-9(3)11(19-12)13(17)18/h5,7-8H,4,6H2,1-3H3,(H,17,18)
InChIKeyJBLBYTYMKMGAAQ-UHFFFAOYSA-N
MW279.37 g/mol
LogP3.06
Rot. Bonds5

About 4-methyl-2-[1-(3-methylbutyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[1-(3-methylbutyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 123151020) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 4-methyl-2-[1-(3-methylbutyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[1-(3-methylbutyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID123151020
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name4-methyl-2-[1-(3-methylbutyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccn(CCC(C)C)n2)sc1C(=O)O
InChIInChI=1S/C13H17N3O2S/c1-8(2)4-6-16-7-5-10(15-16)12-14-9(3)11(19-12)13(17)18/h5,7-8H,4,6H2,1-3H3,(H,17,18)
InChIKeyJBLBYTYMKMGAAQ-UHFFFAOYSA-N
XLogP3.06
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-(3-methylbutyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[1-(3-methylbutyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid (CID 123151020) is 4-methyl-2-[1-(3-methylbutyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[1-(3-methylbutyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[1-(3-methylbutyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccn(CCC(C)C)n2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[1-(3-methylbutyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is JBLBYTYMKMGAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-8(2)4-6-16-7-5-10(15-16)12-14-9(3)11(19-12)13(17)18/h5,7-8H,4,6H2,1-3H3,(H,17,18).
What are the key properties of 4-methyl-2-[1-(3-methylbutyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[1-(3-methylbutyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 279.37 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(3-methylbutyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 123151020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).