3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-pyrazol-4-yl)propanamide

C8H12N4O2S — CID 43429799

IUPAC3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-pyrazol-4-yl)propanamide
SMILESNC(=O)CSCCC(=O)Nc1cn[nH]c1
InChIInChI=1S/C8H12N4O2S/c9-7(13)5-15-2-1-8(14)12-6-3-10-11-4-6/h3-4H,1-2,5H2,(H2,9,13)(H,10,11)(H,12,14)
InChIKeyMYQLTKMYJVVMCD-UHFFFAOYSA-N
MW228.28 g/mol
LogP-0.04
Rot. Bonds6

About 3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-pyrazol-4-yl)propanamide

3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-pyrazol-4-yl)propanamide (PubChem CID 43429799) has the molecular formula C8H12N4O2S and a molecular weight of 228.28 g/mol. Its IUPAC name is 3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-pyrazol-4-yl)propanamide.

Molecular Properties

Compound Name3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-pyrazol-4-yl)propanamide
PubChem CID43429799
Molecular FormulaC8H12N4O2S
Molecular Weight228.28 g/mol
Exact Mass228.07
IUPAC Name3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-pyrazol-4-yl)propanamide
SMILESNC(=O)CSCCC(=O)Nc1cn[nH]c1
InChIInChI=1S/C8H12N4O2S/c9-7(13)5-15-2-1-8(14)12-6-3-10-11-4-6/h3-4H,1-2,5H2,(H2,9,13)(H,10,11)(H,12,14)
InChIKeyMYQLTKMYJVVMCD-UHFFFAOYSA-N
XLogP-0.04
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-pyrazol-4-yl)propanamide?
The IUPAC name of 3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-pyrazol-4-yl)propanamide (CID 43429799) is 3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-pyrazol-4-yl)propanamide.
What is the SMILES notation for 3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-pyrazol-4-yl)propanamide?
The canonical SMILES for 3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-pyrazol-4-yl)propanamide is NC(=O)CSCCC(=O)Nc1cn[nH]c1.
What is the InChIKey of 3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-pyrazol-4-yl)propanamide?
The InChIKey is MYQLTKMYJVVMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2S/c9-7(13)5-15-2-1-8(14)12-6-3-10-11-4-6/h3-4H,1-2,5H2,(H2,9,13)(H,10,11)(H,12,14).
What are the key properties of 3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-pyrazol-4-yl)propanamide?
3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-pyrazol-4-yl)propanamide has a molecular weight of 228.28 g/mol, XLogP of -0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-pyrazol-4-yl)propanamide is sourced from PubChem (CID 43429799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).