S-[1-(3-methyl-2-phenylpyrazolo[4,3-c]pyridin-6-yl)azetidin-3-yl]thiohydroxylamine

C16H17N5S — CID 170567620

IUPACS-[1-(3-methyl-2-phenylpyrazolo[4,3-c]pyridin-6-yl)azetidin-3-yl]thiohydroxylamine
SMILESCc1c2cnc(N3CC(SN)C3)cc2nn1-c1ccccc1
InChIInChI=1S/C16H17N5S/c1-11-14-8-18-16(20-9-13(10-20)22-17)7-15(14)19-21(11)12-5-3-2-4-6-12/h2-8,13H,9-10,17H2,1H3
InChIKeyHVVJUALALLLILH-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.52
Rot. Bonds3

About S-[1-(3-methyl-2-phenylpyrazolo[4,3-c]pyridin-6-yl)azetidin-3-yl]thiohydroxylamine

S-[1-(3-methyl-2-phenylpyrazolo[4,3-c]pyridin-6-yl)azetidin-3-yl]thiohydroxylamine (PubChem CID 170567620) has the molecular formula C16H17N5S and a molecular weight of 311.41 g/mol. Its IUPAC name is S-[1-(3-methyl-2-phenylpyrazolo[4,3-c]pyridin-6-yl)azetidin-3-yl]thiohydroxylamine.

Molecular Properties

Compound NameS-[1-(3-methyl-2-phenylpyrazolo[4,3-c]pyridin-6-yl)azetidin-3-yl]thiohydroxylamine
PubChem CID170567620
Molecular FormulaC16H17N5S
Molecular Weight311.41 g/mol
Exact Mass311.12
IUPAC NameS-[1-(3-methyl-2-phenylpyrazolo[4,3-c]pyridin-6-yl)azetidin-3-yl]thiohydroxylamine
SMILESCc1c2cnc(N3CC(SN)C3)cc2nn1-c1ccccc1
InChIInChI=1S/C16H17N5S/c1-11-14-8-18-16(20-9-13(10-20)22-17)7-15(14)19-21(11)12-5-3-2-4-6-12/h2-8,13H,9-10,17H2,1H3
InChIKeyHVVJUALALLLILH-UHFFFAOYSA-N
XLogP2.52
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[1-(3-methyl-2-phenylpyrazolo[4,3-c]pyridin-6-yl)azetidin-3-yl]thiohydroxylamine?
The IUPAC name of S-[1-(3-methyl-2-phenylpyrazolo[4,3-c]pyridin-6-yl)azetidin-3-yl]thiohydroxylamine (CID 170567620) is S-[1-(3-methyl-2-phenylpyrazolo[4,3-c]pyridin-6-yl)azetidin-3-yl]thiohydroxylamine.
What is the SMILES notation for S-[1-(3-methyl-2-phenylpyrazolo[4,3-c]pyridin-6-yl)azetidin-3-yl]thiohydroxylamine?
The canonical SMILES for S-[1-(3-methyl-2-phenylpyrazolo[4,3-c]pyridin-6-yl)azetidin-3-yl]thiohydroxylamine is Cc1c2cnc(N3CC(SN)C3)cc2nn1-c1ccccc1.
What is the InChIKey of S-[1-(3-methyl-2-phenylpyrazolo[4,3-c]pyridin-6-yl)azetidin-3-yl]thiohydroxylamine?
The InChIKey is HVVJUALALLLILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5S/c1-11-14-8-18-16(20-9-13(10-20)22-17)7-15(14)19-21(11)12-5-3-2-4-6-12/h2-8,13H,9-10,17H2,1H3.
What are the key properties of S-[1-(3-methyl-2-phenylpyrazolo[4,3-c]pyridin-6-yl)azetidin-3-yl]thiohydroxylamine?
S-[1-(3-methyl-2-phenylpyrazolo[4,3-c]pyridin-6-yl)azetidin-3-yl]thiohydroxylamine has a molecular weight of 311.41 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(3-methyl-2-phenylpyrazolo[4,3-c]pyridin-6-yl)azetidin-3-yl]thiohydroxylamine is sourced from PubChem (CID 170567620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).