S-[1-[4-(difluoromethyl)-2-pyridinyl]pyrazol-4-yl]thiohydroxylamine

C9H8F2N4S — CID 170969235

IUPACS-[1-[4-(difluoromethyl)-2-pyridinyl]pyrazol-4-yl]thiohydroxylamine
SMILESNSc1cnn(-c2cc(C(F)F)ccn2)c1
InChIInChI=1S/C9H8F2N4S/c10-9(11)6-1-2-13-8(3-6)15-5-7(16-12)4-14-15/h1-5,9H,12H2
InChIKeyMYDIYCFDMVMYBC-UHFFFAOYSA-N
MW242.25 g/mol
LogP2.17
Rot. Bonds3

About S-[1-[4-(difluoromethyl)-2-pyridinyl]pyrazol-4-yl]thiohydroxylamine

S-[1-[4-(difluoromethyl)-2-pyridinyl]pyrazol-4-yl]thiohydroxylamine (PubChem CID 170969235) has the molecular formula C9H8F2N4S and a molecular weight of 242.25 g/mol. Its IUPAC name is S-[1-[4-(difluoromethyl)-2-pyridinyl]pyrazol-4-yl]thiohydroxylamine.

Molecular Properties

Compound NameS-[1-[4-(difluoromethyl)-2-pyridinyl]pyrazol-4-yl]thiohydroxylamine
PubChem CID170969235
Molecular FormulaC9H8F2N4S
Molecular Weight242.25 g/mol
Exact Mass242.04
IUPAC NameS-[1-[4-(difluoromethyl)-2-pyridinyl]pyrazol-4-yl]thiohydroxylamine
SMILESNSc1cnn(-c2cc(C(F)F)ccn2)c1
InChIInChI=1S/C9H8F2N4S/c10-9(11)6-1-2-13-8(3-6)15-5-7(16-12)4-14-15/h1-5,9H,12H2
InChIKeyMYDIYCFDMVMYBC-UHFFFAOYSA-N
XLogP2.17
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(difluoromethyl)-2-pyridinyl]pyrazol-4-yl]thiohydroxylamine?
The IUPAC name of S-[1-[4-(difluoromethyl)-2-pyridinyl]pyrazol-4-yl]thiohydroxylamine (CID 170969235) is S-[1-[4-(difluoromethyl)-2-pyridinyl]pyrazol-4-yl]thiohydroxylamine.
What is the SMILES notation for S-[1-[4-(difluoromethyl)-2-pyridinyl]pyrazol-4-yl]thiohydroxylamine?
The canonical SMILES for S-[1-[4-(difluoromethyl)-2-pyridinyl]pyrazol-4-yl]thiohydroxylamine is NSc1cnn(-c2cc(C(F)F)ccn2)c1.
What is the InChIKey of S-[1-[4-(difluoromethyl)-2-pyridinyl]pyrazol-4-yl]thiohydroxylamine?
The InChIKey is MYDIYCFDMVMYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N4S/c10-9(11)6-1-2-13-8(3-6)15-5-7(16-12)4-14-15/h1-5,9H,12H2.
What are the key properties of S-[1-[4-(difluoromethyl)-2-pyridinyl]pyrazol-4-yl]thiohydroxylamine?
S-[1-[4-(difluoromethyl)-2-pyridinyl]pyrazol-4-yl]thiohydroxylamine has a molecular weight of 242.25 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[4-(difluoromethyl)-2-pyridinyl]pyrazol-4-yl]thiohydroxylamine is sourced from PubChem (CID 170969235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).