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

C8H12N4O3S — CID 19528811

IUPAC2-(4-nitropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide
SMILESCC(C(=O)NCCS)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C8H12N4O3S/c1-6(8(13)9-2-3-16)11-5-7(4-10-11)12(14)15/h4-6,16H,2-3H2,1H3,(H,9,13)
InChIKeyAJHAMVWLPMRBJK-UHFFFAOYSA-N
MW244.28 g/mol
LogP0.40
Rot. Bonds5

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

2-(4-nitropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide (PubChem CID 19528811) has the molecular formula C8H12N4O3S and a molecular weight of 244.28 g/mol. Its IUPAC name is 2-(4-nitropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide.

Molecular Properties

Compound Name2-(4-nitropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide
PubChem CID19528811
Molecular FormulaC8H12N4O3S
Molecular Weight244.28 g/mol
Exact Mass244.06
IUPAC Name2-(4-nitropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide
SMILESCC(C(=O)NCCS)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C8H12N4O3S/c1-6(8(13)9-2-3-16)11-5-7(4-10-11)12(14)15/h4-6,16H,2-3H2,1H3,(H,9,13)
InChIKeyAJHAMVWLPMRBJK-UHFFFAOYSA-N
XLogP0.40
TPSA90.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-(4-nitropyrazol-1-yl)propanamide
CID 19534268
N-[3-(dimethylamino)propyl]-2-(4-nitropyrazol-1-yl)propanamide
CID 19528820
N-butan-2-yl-2-(4-nitropyrazol-1-yl)propanamide
CID 19528821
(2R)-N-[(2-methylphenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide
CID 97340692
2-(4-chloropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide
CID 19538486
N-(furan-2-ylmethyl)-2-(4-nitropyrazol-1-yl)propanamide
CID 4918403
2-(4-nitropyrazol-1-yl)-N-(2,3,4,5,6-pentafluorophenyl)propanamide
CID 19528793
1-[1-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19471051
4-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]benzamide
CID 831802
N-(3-fluoro-4-methylphenyl)-2-(4-nitropyrazol-1-yl)propanamide
CID 75517792
(2R)-2-(4-nitropyrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 95989737
(2R)-N-(6-methyl-2-pyridinyl)-2-(4-nitropyrazol-1-yl)propanamide
CID 7304876

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide?
The IUPAC name of 2-(4-nitropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide (CID 19528811) is 2-(4-nitropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide.
What is the SMILES notation for 2-(4-nitropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide?
The canonical SMILES for 2-(4-nitropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide is CC(C(=O)NCCS)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 2-(4-nitropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide?
The InChIKey is AJHAMVWLPMRBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3S/c1-6(8(13)9-2-3-16)11-5-7(4-10-11)12(14)15/h4-6,16H,2-3H2,1H3,(H,9,13).
What are the key properties of 2-(4-nitropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide?
2-(4-nitropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide has a molecular weight of 244.28 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide is sourced from PubChem (CID 19528811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).