3-[2-(disulfanyl)propan-2-yl]-4-pyrazol-1-ylpyridine

C11H13N3S2 — CID 146480735

IUPAC3-[2-(disulfanyl)propan-2-yl]-4-pyrazol-1-ylpyridine
SMILESCC(C)(SS)c1cnccc1-n1cccn1
InChIInChI=1S/C11H13N3S2/c1-11(2,16-15)9-8-12-6-4-10(9)14-7-3-5-13-14/h3-8,15H,1-2H3
InChIKeyAQXSMLAVYFDMFV-UHFFFAOYSA-N
MW251.38 g/mol
LogP3.08
Rot. Bonds3

About 3-[2-(disulfanyl)propan-2-yl]-4-pyrazol-1-ylpyridine

3-[2-(disulfanyl)propan-2-yl]-4-pyrazol-1-ylpyridine (PubChem CID 146480735) has the molecular formula C11H13N3S2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 3-[2-(disulfanyl)propan-2-yl]-4-pyrazol-1-ylpyridine.

Molecular Properties

Compound Name3-[2-(disulfanyl)propan-2-yl]-4-pyrazol-1-ylpyridine
PubChem CID146480735
Molecular FormulaC11H13N3S2
Molecular Weight251.38 g/mol
Exact Mass251.06
IUPAC Name3-[2-(disulfanyl)propan-2-yl]-4-pyrazol-1-ylpyridine
SMILESCC(C)(SS)c1cnccc1-n1cccn1
InChIInChI=1S/C11H13N3S2/c1-11(2,16-15)9-8-12-6-4-10(9)14-7-3-5-13-14/h3-8,15H,1-2H3
InChIKeyAQXSMLAVYFDMFV-UHFFFAOYSA-N
XLogP3.08
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-pyrazol-1-ylphenyl)propan-2-ol
CID 117290916
3-[2-(disulfanyl)propan-2-yl]pyridine
CID 152951842
1-(2-tert-butyl-4-methoxyphenyl)pyrazole
CID 160761915
1-[2,3,4-tri(pyrazol-1-yl)phenyl]pyrazole
CID 101467101
3,4-ditert-butylpyridine
CID 13244751
1,2-ditert-butylbenzene;3,4-ditert-butylpyridine
CID 158272482
1-(5-tert-butyl-2-propan-2-ylphenyl)pyrazole
CID 176746604
N-[(1-cyclopropylimidazol-2-yl)methyl]-4-pyrazol-1-ylpyridin-3-amine
CID 138022870
1-tert-butyl-2H-[1,3]oxazolo[5,4-c]pyridine
CID 140914125
1-(2,4-dimethylphenyl)pyrazole
CID 13066329
N-[(2-pyrazol-1-ylphenyl)methyl]pyridin-4-amine
CID 61167306
1-[2,5-bis(trifluoromethyl)phenyl]pyrazole
CID 91450288

Frequently Asked Questions

What is the IUPAC name of 3-[2-(disulfanyl)propan-2-yl]-4-pyrazol-1-ylpyridine?
The IUPAC name of 3-[2-(disulfanyl)propan-2-yl]-4-pyrazol-1-ylpyridine (CID 146480735) is 3-[2-(disulfanyl)propan-2-yl]-4-pyrazol-1-ylpyridine.
What is the SMILES notation for 3-[2-(disulfanyl)propan-2-yl]-4-pyrazol-1-ylpyridine?
The canonical SMILES for 3-[2-(disulfanyl)propan-2-yl]-4-pyrazol-1-ylpyridine is CC(C)(SS)c1cnccc1-n1cccn1.
What is the InChIKey of 3-[2-(disulfanyl)propan-2-yl]-4-pyrazol-1-ylpyridine?
The InChIKey is AQXSMLAVYFDMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S2/c1-11(2,16-15)9-8-12-6-4-10(9)14-7-3-5-13-14/h3-8,15H,1-2H3.
What are the key properties of 3-[2-(disulfanyl)propan-2-yl]-4-pyrazol-1-ylpyridine?
3-[2-(disulfanyl)propan-2-yl]-4-pyrazol-1-ylpyridine has a molecular weight of 251.38 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(disulfanyl)propan-2-yl]-4-pyrazol-1-ylpyridine is sourced from PubChem (CID 146480735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).