2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(1-methylpyrazol-4-yl)phenol

C12H14N4O3S — CID 141204876

IUPAC2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(O)c(N3CCNS3(=O)=O)c2)cn1
InChIInChI=1S/C12H14N4O3S/c1-15-8-10(7-13-15)9-2-3-12(17)11(6-9)16-5-4-14-20(16,18)19/h2-3,6-8,14,17H,4-5H2,1H3
InChIKeyJKKBJHXLNRGZTF-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.45
Rot. Bonds2

About 2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(1-methylpyrazol-4-yl)phenol

2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(1-methylpyrazol-4-yl)phenol (PubChem CID 141204876) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(1-methylpyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(1-methylpyrazol-4-yl)phenol
PubChem CID141204876
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(O)c(N3CCNS3(=O)=O)c2)cn1
InChIInChI=1S/C12H14N4O3S/c1-15-8-10(7-13-15)9-2-3-12(17)11(6-9)16-5-4-14-20(16,18)19/h2-3,6-8,14,17H,4-5H2,1H3
InChIKeyJKKBJHXLNRGZTF-UHFFFAOYSA-N
XLogP0.45
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(1-propylpyrazol-4-yl)phenol
CID 141204872
2-fluoro-5-(1-methylpyrazol-4-yl)benzoic acid
CID 39826399
5-[2-hydroxy-5-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91277726
ethane;1-methyl-7-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline
CID 145058420
4-(1-methylpyrazol-4-yl)benzene-1,2-diamine
CID 118693272
4-ethyl-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-quinoxaline
CID 130440415
diethyl 2-[[2-hydroxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]propanedioate
CID 163551162
2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-(1-methylpyrazol-4-yl)phenol
CID 136603780
2,3-dimethyl-6-(1-methylpyrazol-4-yl)-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 168926380
5-[2-hydroxy-5-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91592445
5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-amine
CID 176983699
7-(1-methylpyrazol-4-yl)isoquinoline
CID 134091205

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(1-methylpyrazol-4-yl)phenol?
The IUPAC name of 2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(1-methylpyrazol-4-yl)phenol (CID 141204876) is 2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(1-methylpyrazol-4-yl)phenol.
What is the SMILES notation for 2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(1-methylpyrazol-4-yl)phenol?
The canonical SMILES for 2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(1-methylpyrazol-4-yl)phenol is Cn1cc(-c2ccc(O)c(N3CCNS3(=O)=O)c2)cn1.
What is the InChIKey of 2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(1-methylpyrazol-4-yl)phenol?
The InChIKey is JKKBJHXLNRGZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-15-8-10(7-13-15)9-2-3-12(17)11(6-9)16-5-4-14-20(16,18)19/h2-3,6-8,14,17H,4-5H2,1H3.
What are the key properties of 2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(1-methylpyrazol-4-yl)phenol?
2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(1-methylpyrazol-4-yl)phenol has a molecular weight of 294.34 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(1-methylpyrazol-4-yl)phenol is sourced from PubChem (CID 141204876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).