3-(4-nitropyrazol-1-yl)-N-[[(2S)-thiolan-2-yl]methyl]propanamide

C11H16N4O3S — CID 97076322

IUPAC3-(4-nitropyrazol-1-yl)-N-[[(2S)-thiolan-2-yl]methyl]propanamide
SMILESO=C(CCn1cc([N+](=O)[O-])cn1)NC[C@@H]1CCCS1
InChIInChI=1S/C11H16N4O3S/c16-11(12-7-10-2-1-5-19-10)3-4-14-8-9(6-13-14)15(17)18/h6,8,10H,1-5,7H2,(H,12,16)/t10-/m0/s1
InChIKeyVFHYCOLMBIVCMB-JTQLQIEISA-N
MW284.34 g/mol
LogP1.19
Rot. Bonds6

About 3-(4-nitropyrazol-1-yl)-N-[[(2S)-thiolan-2-yl]methyl]propanamide

3-(4-nitropyrazol-1-yl)-N-[[(2S)-thiolan-2-yl]methyl]propanamide (PubChem CID 97076322) has the molecular formula C11H16N4O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-(4-nitropyrazol-1-yl)-N-[[(2S)-thiolan-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(4-nitropyrazol-1-yl)-N-[[(2S)-thiolan-2-yl]methyl]propanamide
PubChem CID97076322
Molecular FormulaC11H16N4O3S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC Name3-(4-nitropyrazol-1-yl)-N-[[(2S)-thiolan-2-yl]methyl]propanamide
SMILESO=C(CCn1cc([N+](=O)[O-])cn1)NC[C@@H]1CCCS1
InChIInChI=1S/C11H16N4O3S/c16-11(12-7-10-2-1-5-19-10)3-4-14-8-9(6-13-14)15(17)18/h6,8,10H,1-5,7H2,(H,12,16)/t10-/m0/s1
InChIKeyVFHYCOLMBIVCMB-JTQLQIEISA-N
XLogP1.19
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.19
H-Bond Donors ≤ 51
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'}

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Related Compounds

methyl 3-(4-nitropyrazol-1-yl)propanoate
CID 4184227
3-amino-N-[[1-[3-(4-nitropyrazol-1-yl)propanoyl]piperidin-2-yl]methyl]propanamide
CID 120579109
N-(3-methylpiperidin-4-yl)-3-(4-nitropyrazol-1-yl)propanamide
CID 120556078
N-[(1R,3R)-3-methylsulfanylcyclohexyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 95770990
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 86836426
3-(4-nitropyrazol-1-yl)-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119446899
N-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 95307033
3-(4-nitropyrazol-1-yl)-N-(2-phenoxycyclopentyl)propanamide
CID 71876400
3-(4-nitropyrazol-1-yl)-N-[(1R,2R)-2-phenoxycyclopentyl]propanamide
CID 97082768
N-(3,5-difluorophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60573218
5-nitro-N-(thiolan-2-ylmethyl)pyrimidin-2-amine
CID 80586665
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one;hydrochloride
CID 119646157

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitropyrazol-1-yl)-N-[[(2S)-thiolan-2-yl]methyl]propanamide?
The IUPAC name of 3-(4-nitropyrazol-1-yl)-N-[[(2S)-thiolan-2-yl]methyl]propanamide (CID 97076322) is 3-(4-nitropyrazol-1-yl)-N-[[(2S)-thiolan-2-yl]methyl]propanamide.
What is the SMILES notation for 3-(4-nitropyrazol-1-yl)-N-[[(2S)-thiolan-2-yl]methyl]propanamide?
The canonical SMILES for 3-(4-nitropyrazol-1-yl)-N-[[(2S)-thiolan-2-yl]methyl]propanamide is O=C(CCn1cc([N+](=O)[O-])cn1)NC[C@@H]1CCCS1.
What is the InChIKey of 3-(4-nitropyrazol-1-yl)-N-[[(2S)-thiolan-2-yl]methyl]propanamide?
The InChIKey is VFHYCOLMBIVCMB-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16N4O3S/c16-11(12-7-10-2-1-5-19-10)3-4-14-8-9(6-13-14)15(17)18/h6,8,10H,1-5,7H2,(H,12,16)/t10-/m0/s1.
What are the key properties of 3-(4-nitropyrazol-1-yl)-N-[[(2S)-thiolan-2-yl]methyl]propanamide?
3-(4-nitropyrazol-1-yl)-N-[[(2S)-thiolan-2-yl]methyl]propanamide has a molecular weight of 284.34 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitropyrazol-1-yl)-N-[[(2S)-thiolan-2-yl]methyl]propanamide is sourced from PubChem (CID 97076322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).