methyl (2S)-2-(4-chloro-3-nitropyrazol-1-yl)propanoate

C7H8ClN3O4 — CID 107427719

IUPACmethyl (2S)-2-(4-chloro-3-nitropyrazol-1-yl)propanoate
SMILESCOC(=O)[C@H](C)n1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C7H8ClN3O4/c1-4(7(12)15-2)10-3-5(8)6(9-10)11(13)14/h3-4H,1-2H3/t4-/m0/s1
InChIKeyBAPBEAWUMLKPFB-BYPYZUCNSA-N
MW233.61 g/mol
LogP1.18
Rot. Bonds3

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

methyl (2S)-2-(4-chloro-3-nitropyrazol-1-yl)propanoate (PubChem CID 107427719) has the molecular formula C7H8ClN3O4 and a molecular weight of 233.61 g/mol. Its IUPAC name is methyl (2S)-2-(4-chloro-3-nitropyrazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-chloro-3-nitropyrazol-1-yl)propanoate
PubChem CID107427719
Molecular FormulaC7H8ClN3O4
Molecular Weight233.61 g/mol
Exact Mass233.02
IUPAC Namemethyl (2S)-2-(4-chloro-3-nitropyrazol-1-yl)propanoate
SMILESCOC(=O)[C@H](C)n1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C7H8ClN3O4/c1-4(7(12)15-2)10-3-5(8)6(9-10)11(13)14/h3-4H,1-2H3/t4-/m0/s1
InChIKeyBAPBEAWUMLKPFB-BYPYZUCNSA-N
XLogP1.18
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.61
LogP ≤ 51.18
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 (2R)-2-(4-chloro-3-nitropyrazol-1-yl)-4-methylpentanoate
CID 114282511
methyl (2R)-2-(4-methyl-3-nitropyrazol-1-yl)propanoate
CID 107427720
3-(4-chloro-3-nitropyrazol-1-yl)-2-methylbutanoic acid
CID 79391273
1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one
CID 19620827
methyl 2-(4-methyl-3-nitropyrazol-1-yl)hexanoate
CID 113373544
2-(4-bromo-3-nitropyrazol-1-yl)propanehydrazide
CID 63581855
2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-propan-2-ylprop-2-en-1-amine
CID 103072475
4-chloro-1-(2-ethylbutyl)-3-nitropyrazole
CID 82930504
methyl (2R)-2-(2-methyl-4-nitroimidazol-1-yl)propanoate
CID 15163431
1-[1-(carbamoylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride
CID 82914445
2-(3-chloro-4-nitropyrazol-1-yl)-N-methylpropanamide
CID 129266726
2-(4-bromo-3-nitropyrazol-1-yl)-N-propan-2-ylpropanamide
CID 61192856

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-chloro-3-nitropyrazol-1-yl)propanoate?
The IUPAC name of methyl (2S)-2-(4-chloro-3-nitropyrazol-1-yl)propanoate (CID 107427719) is methyl (2S)-2-(4-chloro-3-nitropyrazol-1-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(4-chloro-3-nitropyrazol-1-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(4-chloro-3-nitropyrazol-1-yl)propanoate is COC(=O)[C@H](C)n1cc(Cl)c([N+](=O)[O-])n1.
What is the InChIKey of methyl (2S)-2-(4-chloro-3-nitropyrazol-1-yl)propanoate?
The InChIKey is BAPBEAWUMLKPFB-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H8ClN3O4/c1-4(7(12)15-2)10-3-5(8)6(9-10)11(13)14/h3-4H,1-2H3/t4-/m0/s1.
What are the key properties of methyl (2S)-2-(4-chloro-3-nitropyrazol-1-yl)propanoate?
methyl (2S)-2-(4-chloro-3-nitropyrazol-1-yl)propanoate has a molecular weight of 233.61 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-chloro-3-nitropyrazol-1-yl)propanoate is sourced from PubChem (CID 107427719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).