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

C11H19N3OS — CID 127027020

IUPAC5-methyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCCCCCCS)n[nH]1
InChIInChI=1S/C11H19N3OS/c1-9-8-10(14-13-9)11(15)12-6-4-2-3-5-7-16/h8,16H,2-7H2,1H3,(H,12,15)(H,13,14)
InChIKeyTZHCBAGBHYAWRF-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.94
Rot. Bonds7

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

5-methyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide (PubChem CID 127027020) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 5-methyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide
PubChem CID127027020
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name5-methyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCCCCCCS)n[nH]1
InChIInChI=1S/C11H19N3OS/c1-9-8-10(14-13-9)11(15)12-6-4-2-3-5-7-16/h8,16H,2-7H2,1H3,(H,12,15)(H,13,14)
InChIKeyTZHCBAGBHYAWRF-UHFFFAOYSA-N
XLogP1.94
TPSA57.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.94
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-methyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide (CID 127027020) is 5-methyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)NCCCCCCS)n[nH]1.
What is the InChIKey of 5-methyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide?
The InChIKey is TZHCBAGBHYAWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-9-8-10(14-13-9)11(15)12-6-4-2-3-5-7-16/h8,16H,2-7H2,1H3,(H,12,15)(H,13,14).
What are the key properties of 5-methyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide?
5-methyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide has a molecular weight of 241.36 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 127027020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).