methyl (2R)-2-(4-methyl-3-nitropyrazol-1-yl)propanoate

C8H11N3O4 — CID 107427720

IUPACmethyl (2R)-2-(4-methyl-3-nitropyrazol-1-yl)propanoate
SMILESCOC(=O)[C@@H](C)n1cc(C)c([N+](=O)[O-])n1
InChIInChI=1S/C8H11N3O4/c1-5-4-10(6(2)8(12)15-3)9-7(5)11(13)14/h4,6H,1-3H3/t6-/m1/s1
InChIKeyNHLXTELNVIGHES-ZCFIWIBFSA-N
MW213.19 g/mol
LogP0.83
Rot. Bonds3

About methyl (2R)-2-(4-methyl-3-nitropyrazol-1-yl)propanoate

methyl (2R)-2-(4-methyl-3-nitropyrazol-1-yl)propanoate (PubChem CID 107427720) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is methyl (2R)-2-(4-methyl-3-nitropyrazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(4-methyl-3-nitropyrazol-1-yl)propanoate
PubChem CID107427720
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Namemethyl (2R)-2-(4-methyl-3-nitropyrazol-1-yl)propanoate
SMILESCOC(=O)[C@@H](C)n1cc(C)c([N+](=O)[O-])n1
InChIInChI=1S/C8H11N3O4/c1-5-4-10(6(2)8(12)15-3)9-7(5)11(13)14/h4,6H,1-3H3/t6-/m1/s1
InChIKeyNHLXTELNVIGHES-ZCFIWIBFSA-N
XLogP0.83
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.83
H-Bond Donors ≤ 50
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 (2S)-2-(4-chloro-3-nitropyrazol-1-yl)propanoate
CID 107427719
methyl 2-(4-methyl-3-nitropyrazol-1-yl)hexanoate
CID 113373544
methyl (2R)-2-(4-chloro-3-nitropyrazol-1-yl)-4-methylpentanoate
CID 114282511
methyl (2R)-2-(2-methyl-4-nitroimidazol-1-yl)propanoate
CID 15163431
2-(4-bromo-3-nitropyrazol-1-yl)propanehydrazide
CID 63581855
(2S)-1-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol
CID 106932970
2-(4-bromo-3-nitropyrazol-1-yl)-N-propan-2-ylpropanamide
CID 61192856
(2R)-2-(3-methyl-4-nitropyrazol-1-yl)propanehydrazide
CID 7018442
1-[1-(carbamoylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride
CID 82914445
methyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate
CID 43538188
3,4-dinitro-1-propan-2-ylpyrazole
CID 86207912
1-(4-methyl-3-nitropyrazol-1-yl)butan-2-one
CID 25219637

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(4-methyl-3-nitropyrazol-1-yl)propanoate?
The IUPAC name of methyl (2R)-2-(4-methyl-3-nitropyrazol-1-yl)propanoate (CID 107427720) is methyl (2R)-2-(4-methyl-3-nitropyrazol-1-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-(4-methyl-3-nitropyrazol-1-yl)propanoate?
The canonical SMILES for methyl (2R)-2-(4-methyl-3-nitropyrazol-1-yl)propanoate is COC(=O)[C@@H](C)n1cc(C)c([N+](=O)[O-])n1.
What is the InChIKey of methyl (2R)-2-(4-methyl-3-nitropyrazol-1-yl)propanoate?
The InChIKey is NHLXTELNVIGHES-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-5-4-10(6(2)8(12)15-3)9-7(5)11(13)14/h4,6H,1-3H3/t6-/m1/s1.
What are the key properties of methyl (2R)-2-(4-methyl-3-nitropyrazol-1-yl)propanoate?
methyl (2R)-2-(4-methyl-3-nitropyrazol-1-yl)propanoate has a molecular weight of 213.19 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(4-methyl-3-nitropyrazol-1-yl)propanoate is sourced from PubChem (CID 107427720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).