5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid

C13H10BrN3O3S — CID 126622966

IUPAC5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid
SMILESCOc1ccc(Cn2nc(C(=O)O)c3sc(Br)nc32)cc1
InChIInChI=1S/C13H10BrN3O3S/c1-20-8-4-2-7(3-5-8)6-17-11-10(21-13(14)15-11)9(16-17)12(18)19/h2-5H,6H2,1H3,(H,18,19)
InChIKeyZLGXMLCNQZXOPR-UHFFFAOYSA-N
MW368.21 g/mol
LogP3.01
Rot. Bonds4

About 5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid

5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid (PubChem CID 126622966) has the molecular formula C13H10BrN3O3S and a molecular weight of 368.21 g/mol. Its IUPAC name is 5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid
PubChem CID126622966
Molecular FormulaC13H10BrN3O3S
Molecular Weight368.21 g/mol
Exact Mass366.96
IUPAC Name5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid
SMILESCOc1ccc(Cn2nc(C(=O)O)c3sc(Br)nc32)cc1
InChIInChI=1S/C13H10BrN3O3S/c1-20-8-4-2-7(3-5-8)6-17-11-10(21-13(14)15-11)9(16-17)12(18)19/h2-5H,6H2,1H3,(H,18,19)
InChIKeyZLGXMLCNQZXOPR-UHFFFAOYSA-N
XLogP3.01
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.21
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 13436393
1-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295045
1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 82306829
6-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[4,5-b]pyrazine-5-carboxylic acid
CID 148527421
1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642733
5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 102644508
1-[(4-methoxyphenyl)methyl]tetrazole-5-carboxylic acid
CID 12752372
1-[4-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone
CID 90162740
3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 82384081
methyl 3-bromo-1-[(4-methoxyphenyl)methyl]indazole-6-carboxylate
CID 175654005
1-benzyl-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 90682255
6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine;1-[6-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethanone
CID 159870380

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid?
The IUPAC name of 5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid (CID 126622966) is 5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid is COc1ccc(Cn2nc(C(=O)O)c3sc(Br)nc32)cc1.
What is the InChIKey of 5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid?
The InChIKey is ZLGXMLCNQZXOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O3S/c1-20-8-4-2-7(3-5-8)6-17-11-10(21-13(14)15-11)9(16-17)12(18)19/h2-5H,6H2,1H3,(H,18,19).
What are the key properties of 5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid?
5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid has a molecular weight of 368.21 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid is sourced from PubChem (CID 126622966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).