N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-3,5-bis(trifluoromethyl)benzenesulfonohydrazide

C14H10F6N6O2S — CID 2809023

IUPACN'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-3,5-bis(trifluoromethyl)benzenesulfonohydrazide
SMILESCn1ncc2c(NNS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ncnc21
InChIInChI=1S/C14H10F6N6O2S/c1-26-12-10(5-23-26)11(21-6-22-12)24-25-29(27,28)9-3-7(13(15,16)17)2-8(4-9)14(18,19)20/h2-6,25H,1H3,(H,21,22,24)
InChIKeyCERSDYRGJYVDLH-UHFFFAOYSA-N
MW440.33 g/mol
LogP2.71
Rot. Bonds4

About N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-3,5-bis(trifluoromethyl)benzenesulfonohydrazide

N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-3,5-bis(trifluoromethyl)benzenesulfonohydrazide (PubChem CID 2809023) has the molecular formula C14H10F6N6O2S and a molecular weight of 440.33 g/mol. Its IUPAC name is N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-3,5-bis(trifluoromethyl)benzenesulfonohydrazide.

Molecular Properties

Compound NameN'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-3,5-bis(trifluoromethyl)benzenesulfonohydrazide
PubChem CID2809023
Molecular FormulaC14H10F6N6O2S
Molecular Weight440.33 g/mol
Exact Mass440.05
IUPAC NameN'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-3,5-bis(trifluoromethyl)benzenesulfonohydrazide
SMILESCn1ncc2c(NNS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ncnc21
InChIInChI=1S/C14H10F6N6O2S/c1-26-12-10(5-23-26)11(21-6-22-12)24-25-29(27,28)9-3-7(13(15,16)17)2-8(4-9)14(18,19)20/h2-6,25H,1H3,(H,21,22,24)
InChIKeyCERSDYRGJYVDLH-UHFFFAOYSA-N
XLogP2.71
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 52.71
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 N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-3,5-bis(trifluoromethyl)benzenesulfonohydrazide?
The IUPAC name of N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-3,5-bis(trifluoromethyl)benzenesulfonohydrazide (CID 2809023) is N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-3,5-bis(trifluoromethyl)benzenesulfonohydrazide.
What is the SMILES notation for N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-3,5-bis(trifluoromethyl)benzenesulfonohydrazide?
The canonical SMILES for N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-3,5-bis(trifluoromethyl)benzenesulfonohydrazide is Cn1ncc2c(NNS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ncnc21.
What is the InChIKey of N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-3,5-bis(trifluoromethyl)benzenesulfonohydrazide?
The InChIKey is CERSDYRGJYVDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6N6O2S/c1-26-12-10(5-23-26)11(21-6-22-12)24-25-29(27,28)9-3-7(13(15,16)17)2-8(4-9)14(18,19)20/h2-6,25H,1H3,(H,21,22,24).
What are the key properties of N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-3,5-bis(trifluoromethyl)benzenesulfonohydrazide?
N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-3,5-bis(trifluoromethyl)benzenesulfonohydrazide has a molecular weight of 440.33 g/mol, XLogP of 2.71, 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)-3,5-bis(trifluoromethyl)benzenesulfonohydrazide is sourced from PubChem (CID 2809023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).