2-(4-chloropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide

C8H12ClN3OS — CID 19538486

IUPAC2-(4-chloropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide
SMILESCC(C(=O)NCCS)n1cc(Cl)cn1
InChIInChI=1S/C8H12ClN3OS/c1-6(8(13)10-2-3-14)12-5-7(9)4-11-12/h4-6,14H,2-3H2,1H3,(H,10,13)
InChIKeyDXFODFQZRBLLFU-UHFFFAOYSA-N
MW233.72 g/mol
LogP1.14
Rot. Bonds4

About 2-(4-chloropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide

2-(4-chloropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide (PubChem CID 19538486) has the molecular formula C8H12ClN3OS and a molecular weight of 233.72 g/mol. Its IUPAC name is 2-(4-chloropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide.

Molecular Properties

Compound Name2-(4-chloropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide
PubChem CID19538486
Molecular FormulaC8H12ClN3OS
Molecular Weight233.72 g/mol
Exact Mass233.04
IUPAC Name2-(4-chloropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide
SMILESCC(C(=O)NCCS)n1cc(Cl)cn1
InChIInChI=1S/C8H12ClN3OS/c1-6(8(13)10-2-3-14)12-5-7(9)4-11-12/h4-6,14H,2-3H2,1H3,(H,10,13)
InChIKeyDXFODFQZRBLLFU-UHFFFAOYSA-N
XLogP1.14
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]propanamide
CID 19538607
2-(4-nitropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide
CID 19528811
(2S)-2-(4-chloropyrazol-1-yl)propanoic acid
CID 7026118
3-(4-chloropyrazol-1-yl)butan-2-one
CID 61036179
2-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]propanamide
CID 50968196
2-(4-chloropyrazol-1-yl)-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]propanamide
CID 118788357
2-(4-chloropyrazol-1-yl)-N-[3-(2-methyl-6-oxo-1-pyridinyl)propyl]propanamide
CID 119071964
N-[1-(4-butan-2-ylphenyl)propyl]-2-(4-chloropyrazol-1-yl)propanamide
CID 19538484
N-(4-amino-2,6-dichlorophenyl)-2-(4-chloropyrazol-1-yl)propanamide
CID 61036168
2-(4-chloropyrazol-1-yl)-N-[(3,4-diethoxyphenyl)methyl]propanamide
CID 19538530
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-chloropyrazol-1-yl)propanamide
CID 19538593
2-(4-chloropyrazol-1-yl)-N-[3-(dimethylamino)propyl]butanamide
CID 19536837

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide?
The IUPAC name of 2-(4-chloropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide (CID 19538486) is 2-(4-chloropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide.
What is the SMILES notation for 2-(4-chloropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide?
The canonical SMILES for 2-(4-chloropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide is CC(C(=O)NCCS)n1cc(Cl)cn1.
What is the InChIKey of 2-(4-chloropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide?
The InChIKey is DXFODFQZRBLLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3OS/c1-6(8(13)10-2-3-14)12-5-7(9)4-11-12/h4-6,14H,2-3H2,1H3,(H,10,13).
What are the key properties of 2-(4-chloropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide?
2-(4-chloropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide has a molecular weight of 233.72 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide is sourced from PubChem (CID 19538486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).