3-(4-methylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide

C9H15N3OS — CID 19559644

IUPAC3-(4-methylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide
SMILESCc1cnn(CCC(=O)NCCS)c1
InChIInChI=1S/C9H15N3OS/c1-8-6-11-12(7-8)4-2-9(13)10-3-5-14/h6-7,14H,2-5H2,1H3,(H,10,13)
InChIKeyOTKAELBHWWRTAF-UHFFFAOYSA-N
MW213.31 g/mol
LogP0.63
Rot. Bonds5

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

3-(4-methylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide (PubChem CID 19559644) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 3-(4-methylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide.

Molecular Properties

Compound Name3-(4-methylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide
PubChem CID19559644
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name3-(4-methylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide
SMILESCc1cnn(CCC(=O)NCCS)c1
InChIInChI=1S/C9H15N3OS/c1-8-6-11-12(7-8)4-2-9(13)10-3-5-14/h6-7,14H,2-5H2,1H3,(H,10,13)
InChIKeyOTKAELBHWWRTAF-UHFFFAOYSA-N
XLogP0.63
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 50.63
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

1-[3-[3-(4-methylpyrazol-1-yl)propylamino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483106
3-(4-methylpyrazol-1-yl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]propanamide
CID 90652937
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(4-methylpyrazol-1-yl)propanamide
CID 19559737
N-cyclopropyl-3-(4-methylpyrazol-1-yl)propanamide
CID 19559575
3-(4-methylpyrazol-1-yl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]propanamide
CID 91762642
N-(4-aminophenyl)-3-(4-methylpyrazol-1-yl)propanamide
CID 60871929
3-(4-methylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 87039778
4-(4-methylpyrazol-1-yl)butanehydrazide
CID 63578152
1-butyl-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea
CID 4163821
N-[2-(4-methylphenoxy)propyl]-3-(4-methylpyrazol-1-yl)propanamide
CID 71994353
N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
CID 19328226
3-(4-chloropyrazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]propanamide
CID 19283459

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide?
The IUPAC name of 3-(4-methylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide (CID 19559644) is 3-(4-methylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide.
What is the SMILES notation for 3-(4-methylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide?
The canonical SMILES for 3-(4-methylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide is Cc1cnn(CCC(=O)NCCS)c1.
What is the InChIKey of 3-(4-methylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide?
The InChIKey is OTKAELBHWWRTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-8-6-11-12(7-8)4-2-9(13)10-3-5-14/h6-7,14H,2-5H2,1H3,(H,10,13).
What are the key properties of 3-(4-methylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide?
3-(4-methylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide has a molecular weight of 213.31 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide is sourced from PubChem (CID 19559644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).