2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-sulfanylethyl)acetamide

C8H12ClN3OS — CID 19521011

IUPAC2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-sulfanylethyl)acetamide
SMILESCc1nn(CC(=O)NCCS)cc1Cl
InChIInChI=1S/C8H12ClN3OS/c1-6-7(9)4-12(11-6)5-8(13)10-2-3-14/h4,14H,2-3,5H2,1H3,(H,10,13)
InChIKeyKDQPZPBVEKVVKJ-UHFFFAOYSA-N
MW233.72 g/mol
LogP0.89
Rot. Bonds4

About 2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-sulfanylethyl)acetamide

2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-sulfanylethyl)acetamide (PubChem CID 19521011) has the molecular formula C8H12ClN3OS and a molecular weight of 233.72 g/mol. Its IUPAC name is 2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-sulfanylethyl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-sulfanylethyl)acetamide
PubChem CID19521011
Molecular FormulaC8H12ClN3OS
Molecular Weight233.72 g/mol
Exact Mass233.04
IUPAC Name2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-sulfanylethyl)acetamide
SMILESCc1nn(CC(=O)NCCS)cc1Cl
InChIInChI=1S/C8H12ClN3OS/c1-6-7(9)4-12(11-6)5-8(13)10-2-3-14/h4,14H,2-3,5H2,1H3,(H,10,13)
InChIKeyKDQPZPBVEKVVKJ-UHFFFAOYSA-N
XLogP0.89
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 ≤ 50.89
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-chloro-3-methylpyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide
CID 19283125
2-(4-chloro-3-methylpyrazol-1-yl)-N-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethyl]acetamide
CID 125175051
3-(4-chloro-3-methylpyrazol-1-yl)-N-hexylpropanamide
CID 19543945
2-(4-chloro-3-methylpyrazol-1-yl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 19521189
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19523462
2-(3,5-dimethylpyrazol-1-yl)-N-(2-sulfanylethyl)acetamide
CID 19525804
N-(1-benzylpyrazol-3-yl)-2-(4-chloro-3-methylpyrazol-1-yl)acetamide
CID 4773521
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19539616
4-[[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxamide
CID 4770289
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(4-methylpyrazol-1-yl)propanamide
CID 19559737
2-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19518288
3-(4-chloro-3-methylpyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]propanamide
CID 19544146

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-sulfanylethyl)acetamide?
The IUPAC name of 2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-sulfanylethyl)acetamide (CID 19521011) is 2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-sulfanylethyl)acetamide.
What is the SMILES notation for 2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-sulfanylethyl)acetamide?
The canonical SMILES for 2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-sulfanylethyl)acetamide is Cc1nn(CC(=O)NCCS)cc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-sulfanylethyl)acetamide?
The InChIKey is KDQPZPBVEKVVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3OS/c1-6-7(9)4-12(11-6)5-8(13)10-2-3-14/h4,14H,2-3,5H2,1H3,(H,10,13).
What are the key properties of 2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-sulfanylethyl)acetamide?
2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-sulfanylethyl)acetamide has a molecular weight of 233.72 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-sulfanylethyl)acetamide is sourced from PubChem (CID 19521011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).