3-pyridin-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide

C15H20N4OS — CID 127028973

IUPAC3-pyridin-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCCCCCCS)c1cc(-c2ccccn2)n[nH]1
InChIInChI=1S/C15H20N4OS/c20-15(17-9-4-1-2-6-10-21)14-11-13(18-19-14)12-7-3-5-8-16-12/h3,5,7-8,11,21H,1-2,4,6,9-10H2,(H,17,20)(H,18,19)
InChIKeyVRGLHLDCWONREK-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.69
Rot. Bonds8

About 3-pyridin-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide

3-pyridin-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide (PubChem CID 127028973) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-pyridin-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-pyridin-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
PubChem CID127028973
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name3-pyridin-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCCCCCCS)c1cc(-c2ccccn2)n[nH]1
InChIInChI=1S/C15H20N4OS/c20-15(17-9-4-1-2-6-10-21)14-11-13(18-19-14)12-7-3-5-8-16-12/h3,5,7-8,11,21H,1-2,4,6,9-10H2,(H,17,20)(H,18,19)
InChIKeyVRGLHLDCWONREK-UHFFFAOYSA-N
XLogP2.69
TPSA70.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-pyridin-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide (CID 127028973) is 3-pyridin-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-pyridin-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-pyridin-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide is O=C(NCCCCCCS)c1cc(-c2ccccn2)n[nH]1.
What is the InChIKey of 3-pyridin-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
The InChIKey is VRGLHLDCWONREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c20-15(17-9-4-1-2-6-10-21)14-11-13(18-19-14)12-7-3-5-8-16-12/h3,5,7-8,11,21H,1-2,4,6,9-10H2,(H,17,20)(H,18,19).
What are the key properties of 3-pyridin-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
3-pyridin-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide has a molecular weight of 304.42 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 127028973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).