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

C16H21N3OS — CID 127027677

IUPAC3-phenyl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCCCCCCS)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C16H21N3OS/c20-16(17-10-6-1-2-7-11-21)15-12-14(18-19-15)13-8-4-3-5-9-13/h3-5,8-9,12,21H,1-2,6-7,10-11H2,(H,17,20)(H,18,19)
InChIKeySZTCVPCNBUBKBA-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.30
Rot. Bonds8

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

3-phenyl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide (PubChem CID 127027677) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-phenyl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-phenyl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
PubChem CID127027677
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name3-phenyl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCCCCCCS)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C16H21N3OS/c20-16(17-10-6-1-2-7-11-21)15-12-14(18-19-15)13-8-4-3-5-9-13/h3-5,8-9,12,21H,1-2,6-7,10-11H2,(H,17,20)(H,18,19)
InChIKeySZTCVPCNBUBKBA-UHFFFAOYSA-N
XLogP3.30
TPSA57.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.30
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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Related Compounds

N-methyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 18870913
US10022354, Example 183
CID 121279732
N-cyclopentyl-1H-indazole-3-carboxamide
CID 2563801
3-(4-fluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 145970598
3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-1H-pyrazol-3-yl)methanone
CID 20918269
3-(2,4-difluorophenyl)-N-(2-hydroxyethyl)-1H-pyrazole-5-carboxamide
CID 24178169
1-(4-Fluorophenyl)-2-[4-(5-methyl-2H-pyrazole-3-carbonyl)-piperazin-1-yl]ethanone
CID 24811418
3-pyridin-3-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
CID 127025178
3-(4-fluorophenyl)-1-(3-hydroxypropyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide
CID 127026738
3-(4-fluorophenyl)-1-(4-hydroxybutyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide
CID 127026739
3-(4-phenylphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
CID 127027017
5-cyclohexyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide
CID 127027021

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-phenyl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide (CID 127027677) is 3-phenyl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-phenyl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-phenyl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide is O=C(NCCCCCCS)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of 3-phenyl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
The InChIKey is SZTCVPCNBUBKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c20-16(17-10-6-1-2-7-11-21)15-12-14(18-19-15)13-8-4-3-5-9-13/h3-5,8-9,12,21H,1-2,6-7,10-11H2,(H,17,20)(H,18,19).
What are the key properties of 3-phenyl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
3-phenyl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide has a molecular weight of 303.43 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 127027677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).