1-(5-methyl-1H-pyrazol-4-yl)-3-sulfanylpropane-1,2-diol

C7H12N2O2S — CID 170819275

IUPAC1-(5-methyl-1H-pyrazol-4-yl)-3-sulfanylpropane-1,2-diol
SMILESCc1[nH]ncc1C(O)C(O)CS
InChIInChI=1S/C7H12N2O2S/c1-4-5(2-8-9-4)7(11)6(10)3-12/h2,6-7,10-12H,3H2,1H3,(H,8,9)
InChIKeyVJKJECJELSPTKL-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.04
Rot. Bonds3

About 1-(5-methyl-1H-pyrazol-4-yl)-3-sulfanylpropane-1,2-diol

1-(5-methyl-1H-pyrazol-4-yl)-3-sulfanylpropane-1,2-diol (PubChem CID 170819275) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 1-(5-methyl-1H-pyrazol-4-yl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(5-methyl-1H-pyrazol-4-yl)-3-sulfanylpropane-1,2-diol
PubChem CID170819275
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Name1-(5-methyl-1H-pyrazol-4-yl)-3-sulfanylpropane-1,2-diol
SMILESCc1[nH]ncc1C(O)C(O)CS
InChIInChI=1S/C7H12N2O2S/c1-4-5(2-8-9-4)7(11)6(10)3-12/h2,6-7,10-12H,3H2,1H3,(H,8,9)
InChIKeyVJKJECJELSPTKL-UHFFFAOYSA-N
XLogP0.04
TPSA69.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-methyl-1H-pyrazol-4-yl)propane-1,2,3-triol
CID 170817285
methyl 2,3-dihydroxy-3-(5-methyl-1H-pyrazol-4-yl)propanoate
CID 171863485
1-(5-methyl-1H-pyrazol-4-yl)ethanamine
CID 43209035
2-(1-aminocyclopropyl)-1-(5-methyl-1H-pyrazol-4-yl)ethanol
CID 82408321
1-(2,5-dimethylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819432
1-(3-hydroxy-2-methylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819508
5-(1,2-dihydroxy-3-sulfanylpropyl)-4-methyl-1H-pyridin-2-one
CID 170819667
1-(6-methyl-3-pyridinyl)-3-sulfanylpropane-1,2-diol
CID 170819362
1-(5-amino-1H-pyrazol-4-yl)-3-chloropropane-1,2-diol
CID 171861448
4,4-dimethyl-5-[1-(5-methyl-1H-pyrazol-4-yl)ethylamino]pentan-2-ol
CID 110011191
2-[1-(5-methyl-1H-pyrazol-4-yl)ethylamino]-N-propan-2-ylacetamide
CID 115735326
1-(4-amino-6-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol
CID 170819513

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1H-pyrazol-4-yl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(5-methyl-1H-pyrazol-4-yl)-3-sulfanylpropane-1,2-diol (CID 170819275) is 1-(5-methyl-1H-pyrazol-4-yl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(5-methyl-1H-pyrazol-4-yl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(5-methyl-1H-pyrazol-4-yl)-3-sulfanylpropane-1,2-diol is Cc1[nH]ncc1C(O)C(O)CS.
What is the InChIKey of 1-(5-methyl-1H-pyrazol-4-yl)-3-sulfanylpropane-1,2-diol?
The InChIKey is VJKJECJELSPTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2S/c1-4-5(2-8-9-4)7(11)6(10)3-12/h2,6-7,10-12H,3H2,1H3,(H,8,9).
What are the key properties of 1-(5-methyl-1H-pyrazol-4-yl)-3-sulfanylpropane-1,2-diol?
1-(5-methyl-1H-pyrazol-4-yl)-3-sulfanylpropane-1,2-diol has a molecular weight of 188.25 g/mol, XLogP of 0.04, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1H-pyrazol-4-yl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170819275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).