1-[[4-(3-chloro-5-methylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid

C15H12ClN3O2S — CID 58127542

IUPAC1-[[4-(3-chloro-5-methylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESCc1cc(Cl)cc(-c2csc(Cn3cc(C(=O)O)cn3)n2)c1
InChIInChI=1S/C15H12ClN3O2S/c1-9-2-10(4-12(16)3-9)13-8-22-14(18-13)7-19-6-11(5-17-19)15(20)21/h2-6,8H,7H2,1H3,(H,20,21)
InChIKeyIAQDODWICJGVPM-UHFFFAOYSA-N
MW333.80 g/mol
LogP3.71
Rot. Bonds4

About 1-[[4-(3-chloro-5-methylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid

1-[[4-(3-chloro-5-methylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 58127542) has the molecular formula C15H12ClN3O2S and a molecular weight of 333.80 g/mol. Its IUPAC name is 1-[[4-(3-chloro-5-methylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(3-chloro-5-methylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID58127542
Molecular FormulaC15H12ClN3O2S
Molecular Weight333.80 g/mol
Exact Mass333.03
IUPAC Name1-[[4-(3-chloro-5-methylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESCc1cc(Cl)cc(-c2csc(Cn3cc(C(=O)O)cn3)n2)c1
InChIInChI=1S/C15H12ClN3O2S/c1-9-2-10(4-12(16)3-9)13-8-22-14(18-13)7-19-6-11(5-17-19)15(20)21/h2-6,8H,7H2,1H3,(H,20,21)
InChIKeyIAQDODWICJGVPM-UHFFFAOYSA-N
XLogP3.71
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-chloro-5-methylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[4-(3-chloro-5-methylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid (CID 58127542) is 1-[[4-(3-chloro-5-methylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[4-(3-chloro-5-methylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[4-(3-chloro-5-methylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid is Cc1cc(Cl)cc(-c2csc(Cn3cc(C(=O)O)cn3)n2)c1.
What is the InChIKey of 1-[[4-(3-chloro-5-methylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is IAQDODWICJGVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2S/c1-9-2-10(4-12(16)3-9)13-8-22-14(18-13)7-19-6-11(5-17-19)15(20)21/h2-6,8H,7H2,1H3,(H,20,21).
What are the key properties of 1-[[4-(3-chloro-5-methylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
1-[[4-(3-chloro-5-methylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 333.80 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-chloro-5-methylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 58127542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).