N-(2-phenylsulfanylethyl)-4-pyrazol-1-ylbenzamide

C18H17N3OS — CID 9483024

IUPACN-(2-phenylsulfanylethyl)-4-pyrazol-1-ylbenzamide
SMILESO=C(NCCSc1ccccc1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C18H17N3OS/c22-18(19-12-14-23-17-5-2-1-3-6-17)15-7-9-16(10-8-15)21-13-4-11-20-21/h1-11,13H,12,14H2,(H,19,22)
InChIKeyRICUEGRZFMKXRO-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.39
Rot. Bonds6

About N-(2-phenylsulfanylethyl)-4-pyrazol-1-ylbenzamide

N-(2-phenylsulfanylethyl)-4-pyrazol-1-ylbenzamide (PubChem CID 9483024) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is N-(2-phenylsulfanylethyl)-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-(2-phenylsulfanylethyl)-4-pyrazol-1-ylbenzamide
PubChem CID9483024
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC NameN-(2-phenylsulfanylethyl)-4-pyrazol-1-ylbenzamide
SMILESO=C(NCCSc1ccccc1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C18H17N3OS/c22-18(19-12-14-23-17-5-2-1-3-6-17)15-7-9-16(10-8-15)21-13-4-11-20-21/h1-11,13H,12,14H2,(H,19,22)
InChIKeyRICUEGRZFMKXRO-UHFFFAOYSA-N
XLogP3.39
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)sulfanylethyl]-4-pyrazol-1-ylbenzamide
CID 9259084
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-pyrazol-1-ylbenzamide
CID 103767403
N-(3-phenylsulfanylpropyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 27163926
(2S)-2-phenyl-3-[(4-pyrazol-1-ylbenzoyl)amino]propanoic acid
CID 97081236
1-phenyl-N-(2-phenylsulfanylethyl)pyrazole-3-carboxamide
CID 39943724
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-pyrazol-1-ylbenzamide
CID 18157119
N-[2-[di(propan-2-yl)amino]ethyl]-4-pyrazol-1-ylbenzamide
CID 18160782
N-[3-(4-phenylpiperazin-1-yl)propyl]-4-pyrazol-1-ylbenzamide
CID 33134748
N-prop-2-ynyl-4-pyrazol-1-ylbenzamide
CID 30601389
4-pyrazol-1-yl-N-(pyridin-2-ylmethyl)benzamide
CID 40673388
N-[(1-phenylpyrazol-4-yl)methyl]-4-pyrazol-1-ylbenzamide
CID 17483211
2-N,5-N-bis(2-phenylsulfanylethyl)pyridine-2,5-dicarboxamide
CID 2174445

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylsulfanylethyl)-4-pyrazol-1-ylbenzamide?
The IUPAC name of N-(2-phenylsulfanylethyl)-4-pyrazol-1-ylbenzamide (CID 9483024) is N-(2-phenylsulfanylethyl)-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-(2-phenylsulfanylethyl)-4-pyrazol-1-ylbenzamide?
The canonical SMILES for N-(2-phenylsulfanylethyl)-4-pyrazol-1-ylbenzamide is O=C(NCCSc1ccccc1)c1ccc(-n2cccn2)cc1.
What is the InChIKey of N-(2-phenylsulfanylethyl)-4-pyrazol-1-ylbenzamide?
The InChIKey is RICUEGRZFMKXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c22-18(19-12-14-23-17-5-2-1-3-6-17)15-7-9-16(10-8-15)21-13-4-11-20-21/h1-11,13H,12,14H2,(H,19,22).
What are the key properties of N-(2-phenylsulfanylethyl)-4-pyrazol-1-ylbenzamide?
N-(2-phenylsulfanylethyl)-4-pyrazol-1-ylbenzamide has a molecular weight of 323.42 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylsulfanylethyl)-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 9483024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).