1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

C17H11BrN2O2S — CID 123938713

IUPAC1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccccc2Br)c2c1CSc1ccccc1-2
InChIInChI=1S/C17H11BrN2O2S/c18-12-6-2-3-7-13(12)20-16-10-5-1-4-8-14(10)23-9-11(16)15(19-20)17(21)22/h1-8H,9H2,(H,21,22)
InChIKeyRABJZAYYKBPKBL-UHFFFAOYSA-N
MW387.26 g/mol
LogP4.61
Rot. Bonds2

About 1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 123938713) has the molecular formula C17H11BrN2O2S and a molecular weight of 387.26 g/mol. Its IUPAC name is 1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID123938713
Molecular FormulaC17H11BrN2O2S
Molecular Weight387.26 g/mol
Exact Mass385.97
IUPAC Name1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccccc2Br)c2c1CSc1ccccc1-2
InChIInChI=1S/C17H11BrN2O2S/c18-12-6-2-3-7-13(12)20-16-10-5-1-4-8-14(10)23-9-11(16)15(19-20)17(21)22/h1-8H,9H2,(H,21,22)
InChIKeyRABJZAYYKBPKBL-UHFFFAOYSA-N
XLogP4.61
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (CID 123938713) is 1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is O=C(O)c1nn(-c2ccccc2Br)c2c1CSc1ccccc1-2.
What is the InChIKey of 1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is RABJZAYYKBPKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O2S/c18-12-6-2-3-7-13(12)20-16-10-5-1-4-8-14(10)23-9-11(16)15(19-20)17(21)22/h1-8H,9H2,(H,21,22).
What are the key properties of 1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 387.26 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 123938713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).