2-(1-ethylpyrazol-4-yl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid

C13H17N3O2S — CID 103570071

IUPAC2-(1-ethylpyrazol-4-yl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCCn1cc(-c2nc(CC(C)C)c(C(=O)O)s2)cn1
InChIInChI=1S/C13H17N3O2S/c1-4-16-7-9(6-14-16)12-15-10(5-8(2)3)11(19-12)13(17)18/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyHPTHZAOWLBXSPF-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.92
Rot. Bonds5

About 2-(1-ethylpyrazol-4-yl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid

2-(1-ethylpyrazol-4-yl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 103570071) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-(1-ethylpyrazol-4-yl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-ethylpyrazol-4-yl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
PubChem CID103570071
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name2-(1-ethylpyrazol-4-yl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCCn1cc(-c2nc(CC(C)C)c(C(=O)O)s2)cn1
InChIInChI=1S/C13H17N3O2S/c1-4-16-7-9(6-14-16)12-15-10(5-8(2)3)11(19-12)13(17)18/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyHPTHZAOWLBXSPF-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-2-(1-ethylpyrazol-4-yl)-1,3-thiazole-5-carboxylic acid
CID 103570070
2-[4-(aminomethyl)phenyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114358886
4-(2-methylpropyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid
CID 114360339
4-(2-methylpropyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 107920330
4-(2-methylpropyl)-2-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazole-5-carboxylic acid
CID 114360493
2-(2-bromo-4-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360497
2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360329
2-(2,5-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360286
2-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360505
2-(diethylamino)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360442
2-(4-fluoro-2-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360469
2-(2-bromo-3,4-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 107537468

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrazol-4-yl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(1-ethylpyrazol-4-yl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid (CID 103570071) is 2-(1-ethylpyrazol-4-yl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(1-ethylpyrazol-4-yl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(1-ethylpyrazol-4-yl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid is CCn1cc(-c2nc(CC(C)C)c(C(=O)O)s2)cn1.
What is the InChIKey of 2-(1-ethylpyrazol-4-yl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is HPTHZAOWLBXSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-4-16-7-9(6-14-16)12-15-10(5-8(2)3)11(19-12)13(17)18/h6-8H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 2-(1-ethylpyrazol-4-yl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
2-(1-ethylpyrazol-4-yl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 279.37 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrazol-4-yl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 103570071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).