4-bromo-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

C17H11BrN2O4S — CID 151792660

IUPAC4-bromo-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccccc2)c2c1C(Br)S(=O)(=O)c1ccccc1-2
InChIInChI=1S/C17H11BrN2O4S/c18-16-13-14(17(21)22)19-20(10-6-2-1-3-7-10)15(13)11-8-4-5-9-12(11)25(16,23)24/h1-9,16H,(H,21,22)
InChIKeyRWYBCMKPEWHSCL-UHFFFAOYSA-N
MW419.26 g/mol
LogP3.42
Rot. Bonds2

About 4-bromo-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

4-bromo-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 151792660) has the molecular formula C17H11BrN2O4S and a molecular weight of 419.26 g/mol. Its IUPAC name is 4-bromo-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID151792660
Molecular FormulaC17H11BrN2O4S
Molecular Weight419.26 g/mol
Exact Mass417.96
IUPAC Name4-bromo-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccccc2)c2c1C(Br)S(=O)(=O)c1ccccc1-2
InChIInChI=1S/C17H11BrN2O4S/c18-16-13-14(17(21)22)19-20(10-6-2-1-3-7-10)15(13)11-8-4-5-9-12(11)25(16,23)24/h1-9,16H,(H,21,22)
InChIKeyRWYBCMKPEWHSCL-UHFFFAOYSA-N
XLogP3.42
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 66579057
5,5-dioxo-1-(4-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 66577759
3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
CID 67029442
4-ethyl-1-[4-(hydroxymethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 161349799
1-(1-methyl-6-oxo-3-pyridinyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 66580911
[1-(4-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66579079
phenyl-(1,4,5-triphenylpyrazol-3-yl)methanone
CID 59163086
1-(4-bromophenyl)-3-(1-morpholin-4-ylethenyl)-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide
CID 122545776
8-(2-methoxyethoxymethoxy)-4-methyl-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 67867819
5-bromo-1-phenylindazole-3-carboxylic acid
CID 139220428
5,5-dioxo-1-piperidin-4-yl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 66580610
1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 66578759

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 4-bromo-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (CID 151792660) is 4-bromo-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is O=C(O)c1nn(-c2ccccc2)c2c1C(Br)S(=O)(=O)c1ccccc1-2.
What is the InChIKey of 4-bromo-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is RWYBCMKPEWHSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O4S/c18-16-13-14(17(21)22)19-20(10-6-2-1-3-7-10)15(13)11-8-4-5-9-12(11)25(16,23)24/h1-9,16H,(H,21,22).
What are the key properties of 4-bromo-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
4-bromo-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 419.26 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 151792660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).