3-naphthalen-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide

C20H23N3OS — CID 127027994

IUPAC3-naphthalen-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCCCCCCS)c1cc(-c2ccc3ccccc3c2)n[nH]1
InChIInChI=1S/C20H23N3OS/c24-20(21-11-5-1-2-6-12-25)19-14-18(22-23-19)17-10-9-15-7-3-4-8-16(15)13-17/h3-4,7-10,13-14,25H,1-2,5-6,11-12H2,(H,21,24)(H,22,23)
InChIKeyIHZUFYDWUXKHAA-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.45
Rot. Bonds8

About 3-naphthalen-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide

3-naphthalen-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide (PubChem CID 127027994) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 3-naphthalen-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-naphthalen-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
PubChem CID127027994
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name3-naphthalen-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCCCCCCS)c1cc(-c2ccc3ccccc3c2)n[nH]1
InChIInChI=1S/C20H23N3OS/c24-20(21-11-5-1-2-6-12-25)19-14-18(22-23-19)17-10-9-15-7-3-4-8-16(15)13-17/h3-4,7-10,13-14,25H,1-2,5-6,11-12H2,(H,21,24)(H,22,23)
InChIKeyIHZUFYDWUXKHAA-UHFFFAOYSA-N
XLogP4.45
TPSA57.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.45
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 3-naphthalen-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-naphthalen-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide (CID 127027994) is 3-naphthalen-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-naphthalen-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-naphthalen-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide is O=C(NCCCCCCS)c1cc(-c2ccc3ccccc3c2)n[nH]1.
What is the InChIKey of 3-naphthalen-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
The InChIKey is IHZUFYDWUXKHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c24-20(21-11-5-1-2-6-12-25)19-14-18(22-23-19)17-10-9-15-7-3-4-8-16(15)13-17/h3-4,7-10,13-14,25H,1-2,5-6,11-12H2,(H,21,24)(H,22,23).
What are the key properties of 3-naphthalen-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
3-naphthalen-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide has a molecular weight of 353.49 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-2-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 127027994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).