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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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).