2-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-4-carboxylic acid

C8H6ClN3O2S — CID 58329828

IUPAC2-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-4-carboxylic acid
SMILESCn1ncc(Cl)c1-c1nc(C(=O)O)cs1
InChIInChI=1S/C8H6ClN3O2S/c1-12-6(4(9)2-10-12)7-11-5(3-15-7)8(13)14/h2-3H,1H3,(H,13,14)
InChIKeyBTJHIKQZUXNCHT-UHFFFAOYSA-N
MW243.67 g/mol
LogP1.90
Rot. Bonds2

About 2-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-4-carboxylic acid

2-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 58329828) has the molecular formula C8H6ClN3O2S and a molecular weight of 243.67 g/mol. Its IUPAC name is 2-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID58329828
Molecular FormulaC8H6ClN3O2S
Molecular Weight243.67 g/mol
Exact Mass242.99
IUPAC Name2-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-4-carboxylic acid
SMILESCn1ncc(Cl)c1-c1nc(C(=O)O)cs1
InChIInChI=1S/C8H6ClN3O2S/c1-12-6(4(9)2-10-12)7-11-5(3-15-7)8(13)14/h2-3H,1H3,(H,13,14)
InChIKeyBTJHIKQZUXNCHT-UHFFFAOYSA-N
XLogP1.90
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.67
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 83394750
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CID 118408988
4-(4-chloro-1-methylpyrazol-5-yl)-5-methyl-1,3-thiazole-2-carboxylic acid
CID 118408878
4-chloro-1-methylpyrazole-5-carboxylic acid
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2-(4-chloro-1-methylpyrazol-5-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-1,3-thiazole-4-carboxamide
CID 66766455
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
2-chloro-1,3-thiazole-4-carboxylic acid;hydrochloride
CID 70024708
2-(5-carboxy-3-pyridinyl)-1,3-thiazole-4-carboxylic acid
CID 83308160
sodium;hydride;1-methyl-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid
CID 174984558
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CID 130581375

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-4-carboxylic acid (CID 58329828) is 2-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-4-carboxylic acid is Cn1ncc(Cl)c1-c1nc(C(=O)O)cs1.
What is the InChIKey of 2-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is BTJHIKQZUXNCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O2S/c1-12-6(4(9)2-10-12)7-11-5(3-15-7)8(13)14/h2-3H,1H3,(H,13,14).
What are the key properties of 2-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-4-carboxylic acid?
2-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 243.67 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 58329828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).