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

C14H16ClN3OS — CID 134048678

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-2-pyrazol-1-ylpropanamide
SMILESCC(C(=O)NCCSc1ccc(Cl)cc1)n1cccn1
InChIInChI=1S/C14H16ClN3OS/c1-11(18-9-2-7-17-18)14(19)16-8-10-20-13-5-3-12(15)4-6-13/h2-7,9,11H,8,10H2,1H3,(H,16,19)
InChIKeyCDBJMFFGHITZLN-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.01
Rot. Bonds6

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

N-[2-(4-chlorophenyl)sulfanylethyl]-2-pyrazol-1-ylpropanamide (PubChem CID 134048678) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-2-pyrazol-1-ylpropanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-2-pyrazol-1-ylpropanamide
PubChem CID134048678
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-2-pyrazol-1-ylpropanamide
SMILESCC(C(=O)NCCSc1ccc(Cl)cc1)n1cccn1
InChIInChI=1S/C14H16ClN3OS/c1-11(18-9-2-7-17-18)14(19)16-8-10-20-13-5-3-12(15)4-6-13/h2-7,9,11H,8,10H2,1H3,(H,16,19)
InChIKeyCDBJMFFGHITZLN-UHFFFAOYSA-N
XLogP3.01
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.01
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

2-amino-N-[2-(4-chlorophenyl)sulfanylethyl]propanamide
CID 119272218
(2S)-2-(4-chlorophenyl)sulfanyl-N-[2-(4-chlorophenyl)sulfanylethyl]propanamide
CID 2279323
(2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 56761930
N-[2-(4-chlorophenyl)sulfanylethyl]-4-pyrazol-1-ylbenzamide
CID 9259084
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea
CID 78879904
(2S)-2-acetamido-N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylbutanamide
CID 9259022
(2R)-2-acetamido-N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylbutanamide
CID 9259028
(2S)-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-pyrazol-1-ylpropanamide
CID 94199388
3-amino-N-[2-(4-chlorophenyl)sulfanylethyl]butanamide
CID 119691377
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]urea
CID 60580594
4-amino-N-[2-(4-chlorophenyl)sulfanylethyl]pentanamide;hydrochloride
CID 120559309
N-(4-phenylbutyl)-2-pyrazol-1-ylpropanamide
CID 119059945

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-2-pyrazol-1-ylpropanamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-2-pyrazol-1-ylpropanamide (CID 134048678) is N-[2-(4-chlorophenyl)sulfanylethyl]-2-pyrazol-1-ylpropanamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-2-pyrazol-1-ylpropanamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-2-pyrazol-1-ylpropanamide is CC(C(=O)NCCSc1ccc(Cl)cc1)n1cccn1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-2-pyrazol-1-ylpropanamide?
The InChIKey is CDBJMFFGHITZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-11(18-9-2-7-17-18)14(19)16-8-10-20-13-5-3-12(15)4-6-13/h2-7,9,11H,8,10H2,1H3,(H,16,19).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-2-pyrazol-1-ylpropanamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-2-pyrazol-1-ylpropanamide has a molecular weight of 309.82 g/mol, XLogP of 3.01, 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]-2-pyrazol-1-ylpropanamide is sourced from PubChem (CID 134048678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).