3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide

C10H16ClN3OS — CID 19543724

IUPAC3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide
SMILESCc1nn(CCC(=O)NCCS)c(C)c1Cl
InChIInChI=1S/C10H16ClN3OS/c1-7-10(11)8(2)14(13-7)5-3-9(15)12-4-6-16/h16H,3-6H2,1-2H3,(H,12,15)
InChIKeyATGFAGRJDOPIEK-UHFFFAOYSA-N
MW261.78 g/mol
LogP1.59
Rot. Bonds5

About 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide (PubChem CID 19543724) has the molecular formula C10H16ClN3OS and a molecular weight of 261.78 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide
PubChem CID19543724
Molecular FormulaC10H16ClN3OS
Molecular Weight261.78 g/mol
Exact Mass261.07
IUPAC Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide
SMILESCc1nn(CCC(=O)NCCS)c(C)c1Cl
InChIInChI=1S/C10H16ClN3OS/c1-7-10(11)8(2)14(13-7)5-3-9(15)12-4-6-16/h16H,3-6H2,1-2H3,(H,12,15)
InChIKeyATGFAGRJDOPIEK-UHFFFAOYSA-N
XLogP1.59
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.78
LogP ≤ 51.59
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

N-(3-aminopropyl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanamide
CID 19621093
methyl 2-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]acetate
CID 19543793
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(4-methylpiperidin-1-yl)ethyl]propanamide
CID 46971806
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 19543667
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
CID 19281768
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]propanamide
CID 19296799
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-cyclohexylpropanamide
CID 19543732
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]propanamide
CID 19331361
N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
CID 70737699
4-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride
CID 19554162
N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557958
3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]propanamide
CID 19541656

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide?
The IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide (CID 19543724) is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide?
The canonical SMILES for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide is Cc1nn(CCC(=O)NCCS)c(C)c1Cl.
What is the InChIKey of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide?
The InChIKey is ATGFAGRJDOPIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3OS/c1-7-10(11)8(2)14(13-7)5-3-9(15)12-4-6-16/h16H,3-6H2,1-2H3,(H,12,15).
What are the key properties of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide?
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide has a molecular weight of 261.78 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide is sourced from PubChem (CID 19543724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).