N-[(2R)-butan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C15H24N4O5S — CID 40691216

IUPACN-[(2R)-butan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCC[C@@H](C)N(C(=O)Cn1nc(C)c([N+](=O)[O-])c1C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H24N4O5S/c1-5-10(2)18(13-6-7-25(23,24)9-13)14(20)8-17-12(4)15(19(21)22)11(3)16-17/h10,13H,5-9H2,1-4H3/t10-,13-/m1/s1
InChIKeyHMXPXDWBXYCEJF-ZWNOBZJWSA-N
MW372.45 g/mol
LogP1.22
Rot. Bonds6

About N-[(2R)-butan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

N-[(2R)-butan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 40691216) has the molecular formula C15H24N4O5S and a molecular weight of 372.45 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID40691216
Molecular FormulaC15H24N4O5S
Molecular Weight372.45 g/mol
Exact Mass372.15
IUPAC NameN-[(2R)-butan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCC[C@@H](C)N(C(=O)Cn1nc(C)c([N+](=O)[O-])c1C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H24N4O5S/c1-5-10(2)18(13-6-7-25(23,24)9-13)14(20)8-17-12(4)15(19(21)22)11(3)16-17/h10,13H,5-9H2,1-4H3/t10-,13-/m1/s1
InChIKeyHMXPXDWBXYCEJF-ZWNOBZJWSA-N
XLogP1.22
TPSA115.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N-cyclohexyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9453915
N-[(2S)-butan-2-yl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7802151
N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 34667973
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 34667968
methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetate
CID 78877767
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxyethyl)-N-propylacetamide
CID 60655946
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-hydroxycyclopentyl)methyl]-N-methylacetamide
CID 109400038
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 41030572
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 8709974
N-[(2R)-butan-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40513413
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7291333
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 135599219

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-[(2R)-butan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 40691216) is N-[(2R)-butan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is CC[C@@H](C)N(C(=O)Cn1nc(C)c([N+](=O)[O-])c1C)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2R)-butan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is HMXPXDWBXYCEJF-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H24N4O5S/c1-5-10(2)18(13-6-7-25(23,24)9-13)14(20)8-17-12(4)15(19(21)22)11(3)16-17/h10,13H,5-9H2,1-4H3/t10-,13-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
N-[(2R)-butan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 372.45 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 40691216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).