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

C16H22N4OS — CID 127029268

IUPACN-(6-methylsulfanylhexyl)-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
SMILESCSCCCCCCNC(=O)c1cc(-c2ccncc2)n[nH]1
InChIInChI=1S/C16H22N4OS/c1-22-11-5-3-2-4-8-18-16(21)15-12-14(19-20-15)13-6-9-17-10-7-13/h6-7,9-10,12H,2-5,8,11H2,1H3,(H,18,21)(H,19,20)
InChIKeyQMIJANDAZSFWLE-UHFFFAOYSA-N
MW318.45 g/mol
LogP3.12
Rot. Bonds9

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

N-(6-methylsulfanylhexyl)-3-pyridin-4-yl-1H-pyrazole-5-carboxamide (PubChem CID 127029268) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is N-(6-methylsulfanylhexyl)-3-pyridin-4-yl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(6-methylsulfanylhexyl)-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
PubChem CID127029268
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC NameN-(6-methylsulfanylhexyl)-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
SMILESCSCCCCCCNC(=O)c1cc(-c2ccncc2)n[nH]1
InChIInChI=1S/C16H22N4OS/c1-22-11-5-3-2-4-8-18-16(21)15-12-14(19-20-15)13-6-9-17-10-7-13/h6-7,9-10,12H,2-5,8,11H2,1H3,(H,18,21)(H,19,20)
InChIKeyQMIJANDAZSFWLE-UHFFFAOYSA-N
XLogP3.12
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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,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
US10022354, Example 48
CID 121279687

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfanylhexyl)-3-pyridin-4-yl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(6-methylsulfanylhexyl)-3-pyridin-4-yl-1H-pyrazole-5-carboxamide (CID 127029268) is N-(6-methylsulfanylhexyl)-3-pyridin-4-yl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(6-methylsulfanylhexyl)-3-pyridin-4-yl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(6-methylsulfanylhexyl)-3-pyridin-4-yl-1H-pyrazole-5-carboxamide is CSCCCCCCNC(=O)c1cc(-c2ccncc2)n[nH]1.
What is the InChIKey of N-(6-methylsulfanylhexyl)-3-pyridin-4-yl-1H-pyrazole-5-carboxamide?
The InChIKey is QMIJANDAZSFWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-22-11-5-3-2-4-8-18-16(21)15-12-14(19-20-15)13-6-9-17-10-7-13/h6-7,9-10,12H,2-5,8,11H2,1H3,(H,18,21)(H,19,20).
What are the key properties of N-(6-methylsulfanylhexyl)-3-pyridin-4-yl-1H-pyrazole-5-carboxamide?
N-(6-methylsulfanylhexyl)-3-pyridin-4-yl-1H-pyrazole-5-carboxamide has a molecular weight of 318.45 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfanylhexyl)-3-pyridin-4-yl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 127029268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).