3-(4-phenylphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide

C22H25N3OS — CID 127027017

IUPAC3-(4-phenylphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCCCCCCS)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1
InChIInChI=1S/C22H25N3OS/c26-22(23-14-6-1-2-7-15-27)21-16-20(24-25-21)19-12-10-18(11-13-19)17-8-4-3-5-9-17/h3-5,8-13,16,27H,1-2,6-7,14-15H2,(H,23,26)(H,24,25)
InChIKeyNUVBVOUKGLEFEW-UHFFFAOYSA-N
MW379.53 g/mol
LogP4.96
Rot. Bonds9

About 3-(4-phenylphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide

3-(4-phenylphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide (PubChem CID 127027017) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 3-(4-phenylphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-phenylphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
PubChem CID127027017
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name3-(4-phenylphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCCCCCCS)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1
InChIInChI=1S/C22H25N3OS/c26-22(23-14-6-1-2-7-15-27)21-16-20(24-25-21)19-12-10-18(11-13-19)17-8-4-3-5-9-17/h3-5,8-13,16,27H,1-2,6-7,14-15H2,(H,23,26)(H,24,25)
InChIKeyNUVBVOUKGLEFEW-UHFFFAOYSA-N
XLogP4.96
TPSA57.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.96
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-(4-phenylphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-phenylphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide (CID 127027017) is 3-(4-phenylphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-phenylphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-phenylphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide is O=C(NCCCCCCS)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1.
What is the InChIKey of 3-(4-phenylphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
The InChIKey is NUVBVOUKGLEFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c26-22(23-14-6-1-2-7-15-27)21-16-20(24-25-21)19-12-10-18(11-13-19)17-8-4-3-5-9-17/h3-5,8-13,16,27H,1-2,6-7,14-15H2,(H,23,26)(H,24,25).
What are the key properties of 3-(4-phenylphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
3-(4-phenylphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide has a molecular weight of 379.53 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 127027017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).