2,3-dimethyl-6-(1-methylpyrazol-4-yl)-1λ6,2,4-benzothiadiazine 1,1-dioxide

C13H14N4O2S — CID 168926380

IUPAC2,3-dimethyl-6-(1-methylpyrazol-4-yl)-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC1=Nc2cc(-c3cnn(C)c3)ccc2S(=O)(=O)N1C
InChIInChI=1S/C13H14N4O2S/c1-9-15-12-6-10(11-7-14-16(2)8-11)4-5-13(12)20(18,19)17(9)3/h4-8H,1-3H3
InChIKeyPATKKRSUVWGKHY-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.77
Rot. Bonds1

About 2,3-dimethyl-6-(1-methylpyrazol-4-yl)-1λ6,2,4-benzothiadiazine 1,1-dioxide

2,3-dimethyl-6-(1-methylpyrazol-4-yl)-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 168926380) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 2,3-dimethyl-6-(1-methylpyrazol-4-yl)-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name2,3-dimethyl-6-(1-methylpyrazol-4-yl)-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID168926380
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name2,3-dimethyl-6-(1-methylpyrazol-4-yl)-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC1=Nc2cc(-c3cnn(C)c3)ccc2S(=O)(=O)N1C
InChIInChI=1S/C13H14N4O2S/c1-9-15-12-6-10(11-7-14-16(2)8-11)4-5-13(12)20(18,19)17(9)3/h4-8H,1-3H3
InChIKeyPATKKRSUVWGKHY-UHFFFAOYSA-N
XLogP1.77
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-methylpyrazol-4-yl)benzene-1,2-diamine
CID 118693272
1-methyl-4-(4-phenylphenyl)pyrazole
CID 135064285
3-(1-methylpyrazol-4-yl)-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
CID 123423735
4-(3,5-dinitrophenyl)-1-methylpyrazole
CID 121277839
2-ethyl-4-(1-methylpyrazol-4-yl)aniline
CID 81288941
3-methyl-5-(1-methylpyrazol-4-yl)-2,1-benzoxazole
CID 23537432
2-fluoro-5-(1-methylpyrazol-4-yl)benzoic acid
CID 39826399
7-(1-methylpyrazol-4-yl)isoquinoline
CID 134091205
3-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-4-ol
CID 168925716
2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-(1-methylpyrazol-4-yl)phenol
CID 141204876
7-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide
CID 131670586
2-methoxy-5-(1-methylpyrazol-4-yl)benzenethiol
CID 174151969

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-6-(1-methylpyrazol-4-yl)-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 2,3-dimethyl-6-(1-methylpyrazol-4-yl)-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 168926380) is 2,3-dimethyl-6-(1-methylpyrazol-4-yl)-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 2,3-dimethyl-6-(1-methylpyrazol-4-yl)-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 2,3-dimethyl-6-(1-methylpyrazol-4-yl)-1λ6,2,4-benzothiadiazine 1,1-dioxide is CC1=Nc2cc(-c3cnn(C)c3)ccc2S(=O)(=O)N1C.
What is the InChIKey of 2,3-dimethyl-6-(1-methylpyrazol-4-yl)-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is PATKKRSUVWGKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-9-15-12-6-10(11-7-14-16(2)8-11)4-5-13(12)20(18,19)17(9)3/h4-8H,1-3H3.
What are the key properties of 2,3-dimethyl-6-(1-methylpyrazol-4-yl)-1λ6,2,4-benzothiadiazine 1,1-dioxide?
2,3-dimethyl-6-(1-methylpyrazol-4-yl)-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 290.35 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6-(1-methylpyrazol-4-yl)-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 168926380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).