3-pyridin-4-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide

C15H20N4OS — CID 127027995

IUPAC3-pyridin-4-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCCCCCCS)c1cc(-c2ccncc2)n[nH]1
InChIInChI=1S/C15H20N4OS/c20-15(17-7-3-1-2-4-10-21)14-11-13(18-19-14)12-5-8-16-9-6-12/h5-6,8-9,11,21H,1-4,7,10H2,(H,17,20)(H,18,19)
InChIKeyKYZMEJZVXICXQX-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.69
Rot. Bonds8

About 3-pyridin-4-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide

3-pyridin-4-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide (PubChem CID 127027995) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-pyridin-4-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-pyridin-4-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
PubChem CID127027995
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name3-pyridin-4-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCCCCCCS)c1cc(-c2ccncc2)n[nH]1
InChIInChI=1S/C15H20N4OS/c20-15(17-7-3-1-2-4-10-21)14-11-13(18-19-14)12-5-8-16-9-6-12/h5-6,8-9,11,21H,1-4,7,10H2,(H,17,20)(H,18,19)
InChIKeyKYZMEJZVXICXQX-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'}

Analyze 3-pyridin-4-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-((E,2E)-2-Methyl-3-phenyl-2-propenylidene)-3-(1-methyl-1H-pyrrol-2-YL)-1H-pyrazole-5-carbohydrazide
CID 6869472
3-Ethyl-4-methyl-N'-(4-pyridinylmethylene)-1H-pyrazole-5-carbohydrazide
CID 6872295
2-(pyridin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one
CID 25190898
N-(4-((3-(prop-2-enoylamino)benzoyl)amino)phenyl)-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
CID 131704492
N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
CID 1473242
US10022354, Example 2
CID 95834606
US10022354, Example 1
CID 95834607
US10022354, Example 78
CID 110264830
US10022354, Example 46
CID 121279427
US10022354, Example 47
CID 121279428
US10022354, Example 71
CID 121279677
US10022354, Example 45
CID 121279684

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-pyridin-4-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide (CID 127027995) is 3-pyridin-4-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-pyridin-4-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-pyridin-4-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide is O=C(NCCCCCCS)c1cc(-c2ccncc2)n[nH]1.
What is the InChIKey of 3-pyridin-4-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
The InChIKey is KYZMEJZVXICXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c20-15(17-7-3-1-2-4-10-21)14-11-13(18-19-14)12-5-8-16-9-6-12/h5-6,8-9,11,21H,1-4,7,10H2,(H,17,20)(H,18,19).
What are the key properties of 3-pyridin-4-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
3-pyridin-4-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-4-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 127027995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).