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

C18H22N4OS — CID 137174935

IUPAC3-(1H-indol-3-yl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCCCCCCS)c1cc(-c2c[nH]c3ccccc23)n[nH]1
InChIInChI=1S/C18H22N4OS/c23-18(19-9-5-1-2-6-10-24)17-11-16(21-22-17)14-12-20-15-8-4-3-7-13(14)15/h3-4,7-8,11-12,20,24H,1-2,5-6,9-10H2,(H,19,23)(H,21,22)
InChIKeyQTJRTUWSBZMZMT-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.78
Rot. Bonds8

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

3-(1H-indol-3-yl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide (PubChem CID 137174935) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
PubChem CID137174935
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name3-(1H-indol-3-yl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCCCCCCS)c1cc(-c2c[nH]c3ccccc23)n[nH]1
InChIInChI=1S/C18H22N4OS/c23-18(19-9-5-1-2-6-10-24)17-11-16(21-22-17)14-12-20-15-8-4-3-7-13(14)15/h3-4,7-8,11-12,20,24H,1-2,5-6,9-10H2,(H,19,23)(H,21,22)
InChIKeyQTJRTUWSBZMZMT-UHFFFAOYSA-N
XLogP3.78
TPSA73.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.78
H-Bond Donors ≤ 54
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 3-(1H-indol-3-yl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(1H-indol-3-yl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide (CID 137174935) is 3-(1H-indol-3-yl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1H-indol-3-yl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(1H-indol-3-yl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide is O=C(NCCCCCCS)c1cc(-c2c[nH]c3ccccc23)n[nH]1.
What is the InChIKey of 3-(1H-indol-3-yl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
The InChIKey is QTJRTUWSBZMZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c23-18(19-9-5-1-2-6-10-24)17-11-16(21-22-17)14-12-20-15-8-4-3-7-13(14)15/h3-4,7-8,11-12,20,24H,1-2,5-6,9-10H2,(H,19,23)(H,21,22).
What are the key properties of 3-(1H-indol-3-yl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
3-(1H-indol-3-yl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide has a molecular weight of 342.47 g/mol, XLogP of 3.78, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 137174935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).