2-(5-bromo-2-pyridinyl)-5-(methoxymethyl)-1H-pyrazole-3-thione

C10H10BrN3OS — CID 65349520

IUPAC2-(5-bromo-2-pyridinyl)-5-(methoxymethyl)-1H-pyrazole-3-thione
SMILESCOCc1cc(=S)n(-c2ccc(Br)cn2)[nH]1
InChIInChI=1S/C10H10BrN3OS/c1-15-6-8-4-10(16)14(13-8)9-3-2-7(11)5-12-9/h2-5,13H,6H2,1H3
InChIKeyKYQQUOMSUVBEAF-UHFFFAOYSA-N
MW300.18 g/mol
LogP2.84
Rot. Bonds3

About 2-(5-bromo-2-pyridinyl)-5-(methoxymethyl)-1H-pyrazole-3-thione

2-(5-bromo-2-pyridinyl)-5-(methoxymethyl)-1H-pyrazole-3-thione (PubChem CID 65349520) has the molecular formula C10H10BrN3OS and a molecular weight of 300.18 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-5-(methoxymethyl)-1H-pyrazole-3-thione.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-5-(methoxymethyl)-1H-pyrazole-3-thione
PubChem CID65349520
Molecular FormulaC10H10BrN3OS
Molecular Weight300.18 g/mol
Exact Mass298.97
IUPAC Name2-(5-bromo-2-pyridinyl)-5-(methoxymethyl)-1H-pyrazole-3-thione
SMILESCOCc1cc(=S)n(-c2ccc(Br)cn2)[nH]1
InChIInChI=1S/C10H10BrN3OS/c1-15-6-8-4-10(16)14(13-8)9-3-2-7(11)5-12-9/h2-5,13H,6H2,1H3
InChIKeyKYQQUOMSUVBEAF-UHFFFAOYSA-N
XLogP2.84
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-5-(methoxymethyl)-1H-pyrazole-3-thione?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-5-(methoxymethyl)-1H-pyrazole-3-thione (CID 65349520) is 2-(5-bromo-2-pyridinyl)-5-(methoxymethyl)-1H-pyrazole-3-thione.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-5-(methoxymethyl)-1H-pyrazole-3-thione?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-5-(methoxymethyl)-1H-pyrazole-3-thione is COCc1cc(=S)n(-c2ccc(Br)cn2)[nH]1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-5-(methoxymethyl)-1H-pyrazole-3-thione?
The InChIKey is KYQQUOMSUVBEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3OS/c1-15-6-8-4-10(16)14(13-8)9-3-2-7(11)5-12-9/h2-5,13H,6H2,1H3.
What are the key properties of 2-(5-bromo-2-pyridinyl)-5-(methoxymethyl)-1H-pyrazole-3-thione?
2-(5-bromo-2-pyridinyl)-5-(methoxymethyl)-1H-pyrazole-3-thione has a molecular weight of 300.18 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-5-(methoxymethyl)-1H-pyrazole-3-thione is sourced from PubChem (CID 65349520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).