N-[2-(4-chlorophenyl)sulfanylethyl]-4-pyrazol-1-ylbenzamide

C18H16ClN3OS — CID 9259084

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-4-pyrazol-1-ylbenzamide
SMILESO=C(NCCSc1ccc(Cl)cc1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C18H16ClN3OS/c19-15-4-8-17(9-5-15)24-13-11-20-18(23)14-2-6-16(7-3-14)22-12-1-10-21-22/h1-10,12H,11,13H2,(H,20,23)
InChIKeyAORRXRBIJWIQKA-UHFFFAOYSA-N
MW357.87 g/mol
LogP4.05
Rot. Bonds6

About N-[2-(4-chlorophenyl)sulfanylethyl]-4-pyrazol-1-ylbenzamide

N-[2-(4-chlorophenyl)sulfanylethyl]-4-pyrazol-1-ylbenzamide (PubChem CID 9259084) has the molecular formula C18H16ClN3OS and a molecular weight of 357.87 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-4-pyrazol-1-ylbenzamide
PubChem CID9259084
Molecular FormulaC18H16ClN3OS
Molecular Weight357.87 g/mol
Exact Mass357.07
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-4-pyrazol-1-ylbenzamide
SMILESO=C(NCCSc1ccc(Cl)cc1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C18H16ClN3OS/c19-15-4-8-17(9-5-15)24-13-11-20-18(23)14-2-6-16(7-3-14)22-12-1-10-21-22/h1-10,12H,11,13H2,(H,20,23)
InChIKeyAORRXRBIJWIQKA-UHFFFAOYSA-N
XLogP4.05
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 54.05
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-phenylsulfanylethyl)-4-pyrazol-1-ylbenzamide
CID 9483024
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-pyrazol-1-ylbenzamide
CID 103767403
4-chloro-N-[4-oxo-4-[2-(4-pyrazol-1-ylphenyl)ethylamino]butyl]benzamide
CID 26081615
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea
CID 78879904
N-[2-(4-chlorophenyl)sulfanylethyl]-2-pyrazol-1-ylpropanamide
CID 134048678
4-[(4-chlorophenyl)sulfanylmethyl]-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37393942
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-prop-2-ynyl-4-pyrazol-1-ylbenzamide
CID 30601389
N-(3,5-dichlorophenyl)-4-pyrazol-1-ylbenzamide
CID 46813346
5-bromo-N-[2-(4-chlorophenyl)sulfanylethyl]pyridine-3-carboxamide
CID 27883856
(2S)-2-phenyl-3-[(4-pyrazol-1-ylbenzoyl)amino]propanoic acid
CID 97081236

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-4-pyrazol-1-ylbenzamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-4-pyrazol-1-ylbenzamide (CID 9259084) is N-[2-(4-chlorophenyl)sulfanylethyl]-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-4-pyrazol-1-ylbenzamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-4-pyrazol-1-ylbenzamide is O=C(NCCSc1ccc(Cl)cc1)c1ccc(-n2cccn2)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-4-pyrazol-1-ylbenzamide?
The InChIKey is AORRXRBIJWIQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3OS/c19-15-4-8-17(9-5-15)24-13-11-20-18(23)14-2-6-16(7-3-14)22-12-1-10-21-22/h1-10,12H,11,13H2,(H,20,23).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-4-pyrazol-1-ylbenzamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-4-pyrazol-1-ylbenzamide has a molecular weight of 357.87 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 9259084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).