1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

C21H16N4O5S — CID 122545669

IUPAC1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCOCc1noc(-c2cccc(-n3nc(C(=O)O)c4c3-c3ccccc3S(=O)C4)c2)n1
InChIInChI=1S/C21H16N4O5S/c1-29-10-17-22-20(30-24-17)12-5-4-6-13(9-12)25-19-14-7-2-3-8-16(14)31(28)11-15(19)18(23-25)21(26)27/h2-9H,10-11H2,1H3,(H,26,27)
InChIKeyVPFZCZOVZAHEGM-UHFFFAOYSA-N
MW436.45 g/mol
LogP3.06
Rot. Bonds5

About 1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 122545669) has the molecular formula C21H16N4O5S and a molecular weight of 436.45 g/mol. Its IUPAC name is 1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID122545669
Molecular FormulaC21H16N4O5S
Molecular Weight436.45 g/mol
Exact Mass436.08
IUPAC Name1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCOCc1noc(-c2cccc(-n3nc(C(=O)O)c4c3-c3ccccc3S(=O)C4)c2)n1
InChIInChI=1S/C21H16N4O5S/c1-29-10-17-22-20(30-24-17)12-5-4-6-13(9-12)25-19-14-7-2-3-8-16(14)31(28)11-15(19)18(23-25)21(26)27/h2-9H,10-11H2,1H3,(H,26,27)
InChIKeyVPFZCZOVZAHEGM-UHFFFAOYSA-N
XLogP3.06
TPSA120.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
5-oxo-1-(3-phenylmethoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 123152968
ethyl 1-(3-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 122545637
morpholin-4-yl-[1-[3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone
CID 122545746
3-(methoxymethyl)-5-phenyl-1,2,4-oxadiazole
CID 59009688
1-[1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-2-(5-methyloxepan-4-yl)ethanone
CID 123487227
(2S)-2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]propanoic acid
CID 104875900
1-[3-methoxy-4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanone
CID 86992137
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55552944
3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 63844357
5-(4-chloro-3-fluorophenyl)-3-(methoxymethyl)-1,2,4-oxadiazole
CID 84593426
2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]isoindole-1,3-dione
CID 19324413

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (CID 122545669) is 1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is COCc1noc(-c2cccc(-n3nc(C(=O)O)c4c3-c3ccccc3S(=O)C4)c2)n1.
What is the InChIKey of 1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is VPFZCZOVZAHEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5S/c1-29-10-17-22-20(30-24-17)12-5-4-6-13(9-12)25-19-14-7-2-3-8-16(14)31(28)11-15(19)18(23-25)21(26)27/h2-9H,10-11H2,1H3,(H,26,27).
What are the key properties of 1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 436.45 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 122545669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).