N-[(1,5-dimethylpyrazol-3-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide

C12H13N5O3S — CID 22206007

IUPACN-[(1,5-dimethylpyrazol-3-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCc1cc(CNS(=O)(=O)c2cccc3nonc23)nn1C
InChIInChI=1S/C12H13N5O3S/c1-8-6-9(14-17(8)2)7-13-21(18,19)11-5-3-4-10-12(11)16-20-15-10/h3-6,13H,7H2,1-2H3
InChIKeyXQTJTROCRMJKQX-UHFFFAOYSA-N
MW307.34 g/mol
LogP0.74
Rot. Bonds4

About N-[(1,5-dimethylpyrazol-3-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide

N-[(1,5-dimethylpyrazol-3-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 22206007) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-3-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-3-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID22206007
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC NameN-[(1,5-dimethylpyrazol-3-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCc1cc(CNS(=O)(=O)c2cccc3nonc23)nn1C
InChIInChI=1S/C12H13N5O3S/c1-8-6-9(14-17(8)2)7-13-21(18,19)11-5-3-4-10-12(11)16-20-15-10/h3-6,13H,7H2,1-2H3
InChIKeyXQTJTROCRMJKQX-UHFFFAOYSA-N
XLogP0.74
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,5-dimethylpyrazol-3-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 53587018
N-(2,5-dimethylpyrazol-3-yl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 172435683
N-((4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methyl)benzo[c][1,2,5]thiadiazole-4-sulfonamide
CID 91629727
4-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)sulfonyl]-2,1,3-benzoxadiazole
CID 17374330
4-(1H-pyrazol-1-ylsulfonyl)-2,1,3-benzoxadiazole
CID 19683514
4-[(3,5-dimethyl-1H-pyrazol-1-yl)sulfonyl]-2,1,3-benzoxadiazole
CID 19683533
N-(1-methylpyrazol-3-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22209065
5-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 25238470
N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 129360517
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 22202015
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 22202026
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 22202059

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-3-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-[(1,5-dimethylpyrazol-3-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide (CID 22206007) is N-[(1,5-dimethylpyrazol-3-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-3-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-[(1,5-dimethylpyrazol-3-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide is Cc1cc(CNS(=O)(=O)c2cccc3nonc23)nn1C.
What is the InChIKey of N-[(1,5-dimethylpyrazol-3-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is XQTJTROCRMJKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-8-6-9(14-17(8)2)7-13-21(18,19)11-5-3-4-10-12(11)16-20-15-10/h3-6,13H,7H2,1-2H3.
What are the key properties of N-[(1,5-dimethylpyrazol-3-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide?
N-[(1,5-dimethylpyrazol-3-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 307.34 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-3-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 22206007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).