oxo-[[4-[(1-phenylpyrazol-3-yl)amino]phenyl]methyl]sulfanium

C16H14N3OS+ — CID 175374186

IUPACoxo-[[4-[(1-phenylpyrazol-3-yl)amino]phenyl]methyl]sulfanium
SMILESO=[S+]Cc1ccc(Nc2ccn(-c3ccccc3)n2)cc1
InChIInChI=1S/C16H14N3OS/c20-21-12-13-6-8-14(9-7-13)17-16-10-11-19(18-16)15-4-2-1-3-5-15/h1-11H,12H2,(H,17,18)/q+1
InChIKeyBWXMDWAOTBKWJD-UHFFFAOYSA-N
MW296.38 g/mol
LogP3.54
Rot. Bonds5

About oxo-[[4-[(1-phenylpyrazol-3-yl)amino]phenyl]methyl]sulfanium

oxo-[[4-[(1-phenylpyrazol-3-yl)amino]phenyl]methyl]sulfanium (PubChem CID 175374186) has the molecular formula C16H14N3OS+ and a molecular weight of 296.38 g/mol. Its IUPAC name is oxo-[[4-[(1-phenylpyrazol-3-yl)amino]phenyl]methyl]sulfanium.

Molecular Properties

Compound Nameoxo-[[4-[(1-phenylpyrazol-3-yl)amino]phenyl]methyl]sulfanium
PubChem CID175374186
Molecular FormulaC16H14N3OS+
Molecular Weight296.38 g/mol
Exact Mass296.09
IUPAC Nameoxo-[[4-[(1-phenylpyrazol-3-yl)amino]phenyl]methyl]sulfanium
SMILESO=[S+]Cc1ccc(Nc2ccn(-c3ccccc3)n2)cc1
InChIInChI=1S/C16H14N3OS/c20-21-12-13-6-8-14(9-7-13)17-16-10-11-19(18-16)15-4-2-1-3-5-15/h1-11H,12H2,(H,17,18)/q+1
InChIKeyBWXMDWAOTBKWJD-UHFFFAOYSA-N
XLogP3.54
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

4-(3-anilinopyrazol-1-yl)phenol
CID 21272353
1-(4-methoxyphenyl)-N-phenylpyrazol-3-amine
CID 21272312
4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenol
CID 23174507
2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]butanoic acid
CID 23174493
1-phenyl-N-(2,3,5,6-tetramethylphenyl)pyrazol-3-amine
CID 173348604
2-[2,3,5,6-tetramethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]acetic acid
CID 23174515
3-(4-methylphenyl)-N-(1-phenylpyrazol-3-yl)propanamide
CID 55536355
ethyl 2-[4-[3-(4-methoxyanilino)pyrazol-1-yl]phenyl]acetate
CID 139631069
3-methyl-N-(1-phenylpyrazol-3-yl)butanamide
CID 110470740
4-(4-chlorophenyl)-N-(1-phenylpyrazol-3-yl)butanamide
CID 55775808
2-(3,4-dimethoxyphenyl)-N-(1-phenylpyrazol-3-yl)acetamide
CID 135315862
2-(2-phenoxyethoxy)-N-(1-phenylpyrazol-3-yl)benzamide
CID 55536773

Frequently Asked Questions

What is the IUPAC name of oxo-[[4-[(1-phenylpyrazol-3-yl)amino]phenyl]methyl]sulfanium?
The IUPAC name of oxo-[[4-[(1-phenylpyrazol-3-yl)amino]phenyl]methyl]sulfanium (CID 175374186) is oxo-[[4-[(1-phenylpyrazol-3-yl)amino]phenyl]methyl]sulfanium.
What is the SMILES notation for oxo-[[4-[(1-phenylpyrazol-3-yl)amino]phenyl]methyl]sulfanium?
The canonical SMILES for oxo-[[4-[(1-phenylpyrazol-3-yl)amino]phenyl]methyl]sulfanium is O=[S+]Cc1ccc(Nc2ccn(-c3ccccc3)n2)cc1.
What is the InChIKey of oxo-[[4-[(1-phenylpyrazol-3-yl)amino]phenyl]methyl]sulfanium?
The InChIKey is BWXMDWAOTBKWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N3OS/c20-21-12-13-6-8-14(9-7-13)17-16-10-11-19(18-16)15-4-2-1-3-5-15/h1-11H,12H2,(H,17,18)/q+1.
What are the key properties of oxo-[[4-[(1-phenylpyrazol-3-yl)amino]phenyl]methyl]sulfanium?
oxo-[[4-[(1-phenylpyrazol-3-yl)amino]phenyl]methyl]sulfanium has a molecular weight of 296.38 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-[[4-[(1-phenylpyrazol-3-yl)amino]phenyl]methyl]sulfanium is sourced from PubChem (CID 175374186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).