methyl 4-(3-methyl-5-nitropyrazol-1-yl)butanoate

C9H13N3O4 — CID 130299221

IUPACmethyl 4-(3-methyl-5-nitropyrazol-1-yl)butanoate
SMILESCOC(=O)CCCn1nc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O4/c1-7-6-8(12(14)15)11(10-7)5-3-4-9(13)16-2/h6H,3-5H2,1-2H3
InChIKeyLUDUYOGKFQFIEW-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.05
Rot. Bonds5

About methyl 4-(3-methyl-5-nitropyrazol-1-yl)butanoate

methyl 4-(3-methyl-5-nitropyrazol-1-yl)butanoate (PubChem CID 130299221) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is methyl 4-(3-methyl-5-nitropyrazol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(3-methyl-5-nitropyrazol-1-yl)butanoate
PubChem CID130299221
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Namemethyl 4-(3-methyl-5-nitropyrazol-1-yl)butanoate
SMILESCOC(=O)CCCn1nc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O4/c1-7-6-8(12(14)15)11(10-7)5-3-4-9(13)16-2/h6H,3-5H2,1-2H3
InChIKeyLUDUYOGKFQFIEW-UHFFFAOYSA-N
XLogP1.05
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.05
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methyl-5-nitropyrazol-1-yl)butanoate?
The IUPAC name of methyl 4-(3-methyl-5-nitropyrazol-1-yl)butanoate (CID 130299221) is methyl 4-(3-methyl-5-nitropyrazol-1-yl)butanoate.
What is the SMILES notation for methyl 4-(3-methyl-5-nitropyrazol-1-yl)butanoate?
The canonical SMILES for methyl 4-(3-methyl-5-nitropyrazol-1-yl)butanoate is COC(=O)CCCn1nc(C)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-(3-methyl-5-nitropyrazol-1-yl)butanoate?
The InChIKey is LUDUYOGKFQFIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-7-6-8(12(14)15)11(10-7)5-3-4-9(13)16-2/h6H,3-5H2,1-2H3.
What are the key properties of methyl 4-(3-methyl-5-nitropyrazol-1-yl)butanoate?
methyl 4-(3-methyl-5-nitropyrazol-1-yl)butanoate has a molecular weight of 227.22 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methyl-5-nitropyrazol-1-yl)butanoate is sourced from PubChem (CID 130299221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).