1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

C22H21N3O5S — CID 66581152

IUPAC1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(CN3CCOCC3)cc2)c2c1CS(=O)(=O)c1ccccc1-2
InChIInChI=1S/C22H21N3O5S/c26-22(27)20-18-14-31(28,29)19-4-2-1-3-17(19)21(18)25(23-20)16-7-5-15(6-8-16)13-24-9-11-30-12-10-24/h1-8H,9-14H2,(H,26,27)
InChIKeyGDDUJNNRYRBMCG-UHFFFAOYSA-N
MW439.49 g/mol
LogP2.36
Rot. Bonds4

About 1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 66581152) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID66581152
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(CN3CCOCC3)cc2)c2c1CS(=O)(=O)c1ccccc1-2
InChIInChI=1S/C22H21N3O5S/c26-22(27)20-18-14-31(28,29)19-4-2-1-3-17(19)21(18)25(23-20)16-7-5-15(6-8-16)13-24-9-11-30-12-10-24/h1-8H,9-14H2,(H,26,27)
InChIKeyGDDUJNNRYRBMCG-UHFFFAOYSA-N
XLogP2.36
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (CID 66581152) is 1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is O=C(O)c1nn(-c2ccc(CN3CCOCC3)cc2)c2c1CS(=O)(=O)c1ccccc1-2.
What is the InChIKey of 1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is GDDUJNNRYRBMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c26-22(27)20-18-14-31(28,29)19-4-2-1-3-17(19)21(18)25(23-20)16-7-5-15(6-8-16)13-24-9-11-30-12-10-24/h1-8H,9-14H2,(H,26,27).
What are the key properties of 1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 439.49 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 66581152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).