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

C15H13N3O3S — CID 66939377

IUPAC1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESCOc1ccc(-c2csc(Cn3cc(C(=O)O)cn3)n2)cc1
InChIInChI=1S/C15H13N3O3S/c1-21-12-4-2-10(3-5-12)13-9-22-14(17-13)8-18-7-11(6-16-18)15(19)20/h2-7,9H,8H2,1H3,(H,19,20)
InChIKeyXXHOGGBHZGVBKM-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.76
Rot. Bonds5

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

1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 66939377) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is 1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID66939377
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Name1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESCOc1ccc(-c2csc(Cn3cc(C(=O)O)cn3)n2)cc1
InChIInChI=1S/C15H13N3O3S/c1-21-12-4-2-10(3-5-12)13-9-22-14(17-13)8-18-7-11(6-16-18)15(19)20/h2-7,9H,8H2,1H3,(H,19,20)
InChIKeyXXHOGGBHZGVBKM-UHFFFAOYSA-N
XLogP2.76
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid (CID 66939377) is 1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid is COc1ccc(-c2csc(Cn3cc(C(=O)O)cn3)n2)cc1.
What is the InChIKey of 1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is XXHOGGBHZGVBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-21-12-4-2-10(3-5-12)13-9-22-14(17-13)8-18-7-11(6-16-18)15(19)20/h2-7,9H,8H2,1H3,(H,19,20).
What are the key properties of 1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 315.35 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 66939377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).