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

C7H9N3O4 — CID 4184227

IUPACmethyl 3-(4-nitropyrazol-1-yl)propanoate
SMILESCOC(=O)CCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C7H9N3O4/c1-14-7(11)2-3-9-5-6(4-8-9)10(12)13/h4-5H,2-3H2,1H3
InChIKeyVLENHGGZYGPCJH-UHFFFAOYSA-N
MW199.17 g/mol
LogP0.35
Rot. Bonds4

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

methyl 3-(4-nitropyrazol-1-yl)propanoate (PubChem CID 4184227) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is methyl 3-(4-nitropyrazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-nitropyrazol-1-yl)propanoate
PubChem CID4184227
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Namemethyl 3-(4-nitropyrazol-1-yl)propanoate
SMILESCOC(=O)CCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C7H9N3O4/c1-14-7(11)2-3-9-5-6(4-8-9)10(12)13/h4-5H,2-3H2,1H3
InChIKeyVLENHGGZYGPCJH-UHFFFAOYSA-N
XLogP0.35
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 50.35
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

1-methoxy-3-(4-nitropyrazol-1-yl)propan-2-one
CID 107507631
methyl 3-(4-chloropyrazol-1-yl)propanoate
CID 7017157
[4-(4-cyanophenyl)phenyl] 3-(4-nitropyrazol-1-yl)propanoate
CID 60573516
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-nitropyrazol-1-yl)propanoate
CID 19298006
4-nitro-1-octylpyrazole
CID 50999936
1-butyl-4-nitropyrazole
CID 50999673
N-(5-ethyl-1,3-thiazol-2-yl)-3-(4-nitropyrazol-1-yl)propanamide
CID 71994013
3-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 19393446
methyl 3-(4-carbamoylpyrazol-1-yl)propanoate
CID 50896619
2-(4-nitropyrazol-1-yl)ethanamine
CID 7017136
6-(4-nitropyrazol-1-yl)hexan-2-ol
CID 66928671
N-(6-methyl-2-pyridinyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60574033

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-nitropyrazol-1-yl)propanoate?
The IUPAC name of methyl 3-(4-nitropyrazol-1-yl)propanoate (CID 4184227) is methyl 3-(4-nitropyrazol-1-yl)propanoate.
What is the SMILES notation for methyl 3-(4-nitropyrazol-1-yl)propanoate?
The canonical SMILES for methyl 3-(4-nitropyrazol-1-yl)propanoate is COC(=O)CCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of methyl 3-(4-nitropyrazol-1-yl)propanoate?
The InChIKey is VLENHGGZYGPCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-14-7(11)2-3-9-5-6(4-8-9)10(12)13/h4-5H,2-3H2,1H3.
What are the key properties of methyl 3-(4-nitropyrazol-1-yl)propanoate?
methyl 3-(4-nitropyrazol-1-yl)propanoate has a molecular weight of 199.17 g/mol, XLogP of 0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-nitropyrazol-1-yl)propanoate is sourced from PubChem (CID 4184227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).