4-(3-sulfanylprop-1-ynyl)-1H-pyrazole-5-carbonitrile

C7H5N3S — CID 169486039

IUPAC4-(3-sulfanylprop-1-ynyl)-1H-pyrazole-5-carbonitrile
SMILESN#Cc1[nH]ncc1C#CCS
InChIInChI=1S/C7H5N3S/c8-4-7-6(2-1-3-11)5-9-10-7/h5,11H,3H2,(H,9,10)
InChIKeyOUTKBLXGWXTTNO-UHFFFAOYSA-N
MW163.20 g/mol
LogP0.56
Rot. Bonds

About 4-(3-sulfanylprop-1-ynyl)-1H-pyrazole-5-carbonitrile

4-(3-sulfanylprop-1-ynyl)-1H-pyrazole-5-carbonitrile (PubChem CID 169486039) has the molecular formula C7H5N3S and a molecular weight of 163.20 g/mol. Its IUPAC name is 4-(3-sulfanylprop-1-ynyl)-1H-pyrazole-5-carbonitrile.

Molecular Properties

Compound Name4-(3-sulfanylprop-1-ynyl)-1H-pyrazole-5-carbonitrile
PubChem CID169486039
Molecular FormulaC7H5N3S
Molecular Weight163.20 g/mol
Exact Mass163.02
IUPAC Name4-(3-sulfanylprop-1-ynyl)-1H-pyrazole-5-carbonitrile
SMILESN#Cc1[nH]ncc1C#CCS
InChIInChI=1S/C7H5N3S/c8-4-7-6(2-1-3-11)5-9-10-7/h5,11H,3H2,(H,9,10)
InChIKeyOUTKBLXGWXTTNO-UHFFFAOYSA-N
XLogP0.56
TPSA52.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-sulfanylprop-1-ynyl)-1H-pyrazole-5-carbonitrile?
The IUPAC name of 4-(3-sulfanylprop-1-ynyl)-1H-pyrazole-5-carbonitrile (CID 169486039) is 4-(3-sulfanylprop-1-ynyl)-1H-pyrazole-5-carbonitrile.
What is the SMILES notation for 4-(3-sulfanylprop-1-ynyl)-1H-pyrazole-5-carbonitrile?
The canonical SMILES for 4-(3-sulfanylprop-1-ynyl)-1H-pyrazole-5-carbonitrile is N#Cc1[nH]ncc1C#CCS.
What is the InChIKey of 4-(3-sulfanylprop-1-ynyl)-1H-pyrazole-5-carbonitrile?
The InChIKey is OUTKBLXGWXTTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3S/c8-4-7-6(2-1-3-11)5-9-10-7/h5,11H,3H2,(H,9,10).
What are the key properties of 4-(3-sulfanylprop-1-ynyl)-1H-pyrazole-5-carbonitrile?
4-(3-sulfanylprop-1-ynyl)-1H-pyrazole-5-carbonitrile has a molecular weight of 163.20 g/mol, XLogP of 0.56, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-sulfanylprop-1-ynyl)-1H-pyrazole-5-carbonitrile is sourced from PubChem (CID 169486039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).