5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

C12H12N4O4S — CID 90895549

IUPAC5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESO=S1(=O)NC(O)=CN1c1ccc(Cn2cccn2)cc1O
InChIInChI=1S/C12H12N4O4S/c17-11-6-9(7-15-5-1-4-13-15)2-3-10(11)16-8-12(18)14-21(16,19)20/h1-6,8,14,17-18H,7H2
InChIKeyUMQKQLNXGKESOR-UHFFFAOYSA-N
MW308.32 g/mol
LogP0.65
Rot. Bonds3

About 5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 90895549) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is 5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

Molecular Properties

Compound Name5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
PubChem CID90895549
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Name5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESO=S1(=O)NC(O)=CN1c1ccc(Cn2cccn2)cc1O
InChIInChI=1S/C12H12N4O4S/c17-11-6-9(7-15-5-1-4-13-15)2-3-10(11)16-8-12(18)14-21(16,19)20/h1-6,8,14,17-18H,7H2
InChIKeyUMQKQLNXGKESOR-UHFFFAOYSA-N
XLogP0.65
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-hydroxy-4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91302559
5-[4-[(3-chlorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 123399069
5-[2-hydroxy-4-(3-hydroxy-2,2-dimethyl-3-phenylpropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91043077
5-[4-[2-[1-(benzenesulfonyl)pyrrol-2-yl]ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91550401
5-[2-hydroxy-4-(1-hydroxyethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91097665
tert-butyl N-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]carbamate
CID 90737777
5-(4-ethyl-2-fluoro-6-hydroxyphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91265488
N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methylphenyl]methanesulfonamide
CID 90736194
3-(pyrazol-1-ylmethyl)phenol
CID 24745197
[4-(pyrazol-1-ylmethyl)phenyl]methanol
CID 16640562
3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptanamide
CID 90739234
[4-(pyrazol-1-ylmethyl)phenyl]boronic acid
CID 3698707

Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The IUPAC name of 5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (CID 90895549) is 5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.
What is the SMILES notation for 5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The canonical SMILES for 5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is O=S1(=O)NC(O)=CN1c1ccc(Cn2cccn2)cc1O.
What is the InChIKey of 5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The InChIKey is UMQKQLNXGKESOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c17-11-6-9(7-15-5-1-4-13-15)2-3-10(11)16-8-12(18)14-21(16,19)20/h1-6,8,14,17-18H,7H2.
What are the key properties of 5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 308.32 g/mol, XLogP of 0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 90895549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).