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

C12H11ClN6O2S — CID 2809014

IUPAC4-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide
SMILESCn1ncc2c(NNS(=O)(=O)c3ccc(Cl)cc3)ncnc21
InChIInChI=1S/C12H11ClN6O2S/c1-19-12-10(6-16-19)11(14-7-15-12)17-18-22(20,21)9-4-2-8(13)3-5-9/h2-7,18H,1H3,(H,14,15,17)
InChIKeyJUHIKMYXMASOBB-UHFFFAOYSA-N
MW338.78 g/mol
LogP1.32
Rot. Bonds4

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

4-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide (PubChem CID 2809014) has the molecular formula C12H11ClN6O2S and a molecular weight of 338.78 g/mol. Its IUPAC name is 4-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide.

Molecular Properties

Compound Name4-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide
PubChem CID2809014
Molecular FormulaC12H11ClN6O2S
Molecular Weight338.78 g/mol
Exact Mass338.04
IUPAC Name4-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide
SMILESCn1ncc2c(NNS(=O)(=O)c3ccc(Cl)cc3)ncnc21
InChIInChI=1S/C12H11ClN6O2S/c1-19-12-10(6-16-19)11(14-7-15-12)17-18-22(20,21)9-4-2-8(13)3-5-9/h2-7,18H,1H3,(H,14,15,17)
InChIKeyJUHIKMYXMASOBB-UHFFFAOYSA-N
XLogP1.32
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.78
LogP ≤ 51.32
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide?
The IUPAC name of 4-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide (CID 2809014) is 4-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide.
What is the SMILES notation for 4-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide?
The canonical SMILES for 4-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide is Cn1ncc2c(NNS(=O)(=O)c3ccc(Cl)cc3)ncnc21.
What is the InChIKey of 4-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide?
The InChIKey is JUHIKMYXMASOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN6O2S/c1-19-12-10(6-16-19)11(14-7-15-12)17-18-22(20,21)9-4-2-8(13)3-5-9/h2-7,18H,1H3,(H,14,15,17).
What are the key properties of 4-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide?
4-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide has a molecular weight of 338.78 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide is sourced from PubChem (CID 2809014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).