N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide

C12H12N6O2S — CID 2808994

IUPACN'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide
SMILESCn1ncc2c(NNS(=O)(=O)c3ccccc3)ncnc21
InChIInChI=1S/C12H12N6O2S/c1-18-12-10(7-15-18)11(13-8-14-12)16-17-21(19,20)9-5-3-2-4-6-9/h2-8,17H,1H3,(H,13,14,16)
InChIKeyJGXTXUBEKNGJMX-UHFFFAOYSA-N
MW304.34 g/mol
LogP0.67
Rot. Bonds4

About N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide

N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide (PubChem CID 2808994) has the molecular formula C12H12N6O2S and a molecular weight of 304.34 g/mol. Its IUPAC name is N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide.

Molecular Properties

Compound NameN'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide
PubChem CID2808994
Molecular FormulaC12H12N6O2S
Molecular Weight304.34 g/mol
Exact Mass304.07
IUPAC NameN'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide
SMILESCn1ncc2c(NNS(=O)(=O)c3ccccc3)ncnc21
InChIInChI=1S/C12H12N6O2S/c1-18-12-10(7-15-18)11(13-8-14-12)16-17-21(19,20)9-5-3-2-4-6-9/h2-8,17H,1H3,(H,13,14,16)
InChIKeyJGXTXUBEKNGJMX-UHFFFAOYSA-N
XLogP0.67
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(Methylsulfonyl)-3-(phenylsulfonyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 1480583
N-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)benzenesulfonamide
CID 54675502
6-(Tert-butylsulfonyl)-3-(phenylsulfonyl)pyrazolo[1,5-a]pyrimidin-7-ylamine
CID 1480584
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methylbenzenesulfonamide
CID 122188250
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-fluoro-N-methylbenzenesulfonamide
CID 122188257
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-4-fluoro-N-methylbenzenesulfonamide
CID 122188259
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3,4-difluoro-N-methylbenzenesulfonamide
CID 122188260
2,3-dichloro-N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonamide
CID 137652824
1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-sulfonamide
CID 119031834
N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-3,5-bis(trifluoromethyl)benzenesulfonohydrazide
CID 2809023
4-fluoro-N-(2-(4-(pyrrolidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)benzenesulfonamide
CID 44118187
4-(4-Aminopyrazolo[3,4-d]pyrimidin-1-yl)benzenesulfonamide
CID 145953260

Frequently Asked Questions

What is the IUPAC name of N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide?
The IUPAC name of N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide (CID 2808994) is N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide.
What is the SMILES notation for N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide?
The canonical SMILES for N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide is Cn1ncc2c(NNS(=O)(=O)c3ccccc3)ncnc21.
What is the InChIKey of N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide?
The InChIKey is JGXTXUBEKNGJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O2S/c1-18-12-10(7-15-18)11(13-8-14-12)16-17-21(19,20)9-5-3-2-4-6-9/h2-8,17H,1H3,(H,13,14,16).
What are the key properties of N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide?
N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide has a molecular weight of 304.34 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide is sourced from PubChem (CID 2808994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).