1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

C12H10N2O2S — CID 53212850

IUPAC1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c2c1-c1ccccc1SC2
InChIInChI=1S/C12H10N2O2S/c1-14-11-7-4-2-3-5-9(7)17-6-8(11)10(13-14)12(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKeySTPRAKQKMXSEPU-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.39
Rot. Bonds1

About 1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 53212850) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID53212850
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c2c1-c1ccccc1SC2
InChIInChI=1S/C12H10N2O2S/c1-14-11-7-4-2-3-5-9(7)17-6-8(11)10(13-14)12(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKeySTPRAKQKMXSEPU-UHFFFAOYSA-N
XLogP2.39
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (CID 53212850) is 1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is Cn1nc(C(=O)O)c2c1-c1ccccc1SC2.
What is the InChIKey of 1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is STPRAKQKMXSEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c1-14-11-7-4-2-3-5-9(7)17-6-8(11)10(13-14)12(15)16/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 246.29 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 53212850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).