5-cyclohexyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide

C16H27N3OS — CID 127027021

IUPAC5-cyclohexyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide
SMILESO=C(NCCCCCCS)c1cc(C2CCCCC2)[nH]n1
InChIInChI=1S/C16H27N3OS/c20-16(17-10-6-1-2-7-11-21)15-12-14(18-19-15)13-8-4-3-5-9-13/h12-13,21H,1-11H2,(H,17,20)(H,18,19)
InChIKeyIZLZQCGILASHEY-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.68
Rot. Bonds8

About 5-cyclohexyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide

5-cyclohexyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide (PubChem CID 127027021) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is 5-cyclohexyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclohexyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide
PubChem CID127027021
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name5-cyclohexyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide
SMILESO=C(NCCCCCCS)c1cc(C2CCCCC2)[nH]n1
InChIInChI=1S/C16H27N3OS/c20-16(17-10-6-1-2-7-11-21)15-12-14(18-19-15)13-8-4-3-5-9-13/h12-13,21H,1-11H2,(H,17,20)(H,18,19)
InChIKeyIZLZQCGILASHEY-UHFFFAOYSA-N
XLogP3.68
TPSA57.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 5-cyclohexyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-cyclohexyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide (CID 127027021) is 5-cyclohexyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-cyclohexyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-cyclohexyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide is O=C(NCCCCCCS)c1cc(C2CCCCC2)[nH]n1.
What is the InChIKey of 5-cyclohexyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide?
The InChIKey is IZLZQCGILASHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c20-16(17-10-6-1-2-7-11-21)15-12-14(18-19-15)13-8-4-3-5-9-13/h12-13,21H,1-11H2,(H,17,20)(H,18,19).
What are the key properties of 5-cyclohexyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide?
5-cyclohexyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide has a molecular weight of 309.48 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 127027021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).