2-(4-bromo-3,5-diphenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid

C19H12BrN3O2S — CID 59179265

IUPAC2-(4-bromo-3,5-diphenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-n2nc(-c3ccccc3)c(Br)c2-c2ccccc2)n1
InChIInChI=1S/C19H12BrN3O2S/c20-15-16(12-7-3-1-4-8-12)22-23(17(15)13-9-5-2-6-10-13)19-21-14(11-26-19)18(24)25/h1-11H,(H,24,25)
InChIKeyFVFTZHBEOKHLHA-UHFFFAOYSA-N
MW426.30 g/mol
LogP5.12
Rot. Bonds4

About 2-(4-bromo-3,5-diphenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid

2-(4-bromo-3,5-diphenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 59179265) has the molecular formula C19H12BrN3O2S and a molecular weight of 426.30 g/mol. Its IUPAC name is 2-(4-bromo-3,5-diphenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-3,5-diphenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID59179265
Molecular FormulaC19H12BrN3O2S
Molecular Weight426.30 g/mol
Exact Mass424.98
IUPAC Name2-(4-bromo-3,5-diphenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-n2nc(-c3ccccc3)c(Br)c2-c2ccccc2)n1
InChIInChI=1S/C19H12BrN3O2S/c20-15-16(12-7-3-1-4-8-12)22-23(17(15)13-9-5-2-6-10-13)19-21-14(11-26-19)18(24)25/h1-11H,(H,24,25)
InChIKeyFVFTZHBEOKHLHA-UHFFFAOYSA-N
XLogP5.12
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.30
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-diphenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(4-bromo-3,5-diphenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid (CID 59179265) is 2-(4-bromo-3,5-diphenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-3,5-diphenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(4-bromo-3,5-diphenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(-n2nc(-c3ccccc3)c(Br)c2-c2ccccc2)n1.
What is the InChIKey of 2-(4-bromo-3,5-diphenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is FVFTZHBEOKHLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrN3O2S/c20-15-16(12-7-3-1-4-8-12)22-23(17(15)13-9-5-2-6-10-13)19-21-14(11-26-19)18(24)25/h1-11H,(H,24,25).
What are the key properties of 2-(4-bromo-3,5-diphenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid?
2-(4-bromo-3,5-diphenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 426.30 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-diphenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59179265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).