5-oxo-1-(3-phenylmethoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

C24H18N2O4S — CID 123152968

IUPAC5-oxo-1-(3-phenylmethoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2cccc(OCc3ccccc3)c2)c2c1CS(=O)c1ccccc1-2
InChIInChI=1S/C24H18N2O4S/c27-24(28)22-20-15-31(29)21-12-5-4-11-19(21)23(20)26(25-22)17-9-6-10-18(13-17)30-14-16-7-2-1-3-8-16/h1-13H,14-15H2,(H,27,28)
InChIKeyHLZRQPLGINJXTE-UHFFFAOYSA-N
MW430.49 g/mol
LogP4.44
Rot. Bonds5

About 5-oxo-1-(3-phenylmethoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

5-oxo-1-(3-phenylmethoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 123152968) has the molecular formula C24H18N2O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is 5-oxo-1-(3-phenylmethoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-(3-phenylmethoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID123152968
Molecular FormulaC24H18N2O4S
Molecular Weight430.49 g/mol
Exact Mass430.10
IUPAC Name5-oxo-1-(3-phenylmethoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2cccc(OCc3ccccc3)c2)c2c1CS(=O)c1ccccc1-2
InChIInChI=1S/C24H18N2O4S/c27-24(28)22-20-15-31(29)21-12-5-4-11-19(21)23(20)26(25-22)17-9-6-10-18(13-17)30-14-16-7-2-1-3-8-16/h1-13H,14-15H2,(H,27,28)
InChIKeyHLZRQPLGINJXTE-UHFFFAOYSA-N
XLogP4.44
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6,7-dimethoxy-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylic acid
CID 39377695
6-methyl-4-oxo-1-phenyl-N-[(3-phenylmethoxyphenyl)methyl]pyridazine-3-carboxamide
CID 55846918
(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(3-phenylmethoxyphenyl)methanone
CID 171939107
3-[5-(2-phenylmethoxyphenyl)pyrazol-1-yl]benzoic acid
CID 11187832
2,3-dihydroindol-1-yl-(3-phenylmethoxyphenyl)methanone
CID 8778658
(3,3-difluoroazetidin-1-yl)-(3-phenylmethoxyphenyl)methanone
CID 155462347
4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carboxylic acid
CID 68724845
7-phenylmethoxynaphthalene-2-carboxylic acid
CID 22243430
3,5-bis(phenylmethoxy)pyridine-2-carboxylic acid
CID 53487995
2-methyl-3-(3-phenylmethoxyphenyl)benzoic acid
CID 53228681
3-methyl-5-(4-phenylmethoxyphenyl)pyridine-2-carboxylic acid
CID 170838715
1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 66580945

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-(3-phenylmethoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 5-oxo-1-(3-phenylmethoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (CID 123152968) is 5-oxo-1-(3-phenylmethoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-(3-phenylmethoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-(3-phenylmethoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is O=C(O)c1nn(-c2cccc(OCc3ccccc3)c2)c2c1CS(=O)c1ccccc1-2.
What is the InChIKey of 5-oxo-1-(3-phenylmethoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is HLZRQPLGINJXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4S/c27-24(28)22-20-15-31(29)21-12-5-4-11-19(21)23(20)26(25-22)17-9-6-10-18(13-17)30-14-16-7-2-1-3-8-16/h1-13H,14-15H2,(H,27,28).
What are the key properties of 5-oxo-1-(3-phenylmethoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
5-oxo-1-(3-phenylmethoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 430.49 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-(3-phenylmethoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 123152968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).