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

C8H10N3O4- — CID 4138564

IUPAC4-(5-methyl-3-nitropyrazol-1-yl)butanoate
SMILESCc1cc([N+](=O)[O-])nn1CCCC(=O)[O-]
InChIInChI=1S/C8H11N3O4/c1-6-5-7(11(14)15)9-10(6)4-2-3-8(12)13/h5H,2-4H2,1H3,(H,12,13)/p-1
InChIKeyVYLGYJSYRJTZMP-UHFFFAOYSA-M
MW212.18 g/mol
LogP-0.37
Rot. Bonds5

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

4-(5-methyl-3-nitropyrazol-1-yl)butanoate (PubChem CID 4138564) has the molecular formula C8H10N3O4- and a molecular weight of 212.18 g/mol. Its IUPAC name is 4-(5-methyl-3-nitropyrazol-1-yl)butanoate.

Molecular Properties

Compound Name4-(5-methyl-3-nitropyrazol-1-yl)butanoate
PubChem CID4138564
Molecular FormulaC8H10N3O4-
Molecular Weight212.18 g/mol
Exact Mass212.07
IUPAC Name4-(5-methyl-3-nitropyrazol-1-yl)butanoate
SMILESCc1cc([N+](=O)[O-])nn1CCCC(=O)[O-]
InChIInChI=1S/C8H11N3O4/c1-6-5-7(11(14)15)9-10(6)4-2-3-8(12)13/h5H,2-4H2,1H3,(H,12,13)/p-1
InChIKeyVYLGYJSYRJTZMP-UHFFFAOYSA-M
XLogP-0.37
TPSA101.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.18
LogP ≤ 5-0.37
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 4-(5-methyl-3-nitropyrazol-1-yl)butanoate?
The IUPAC name of 4-(5-methyl-3-nitropyrazol-1-yl)butanoate (CID 4138564) is 4-(5-methyl-3-nitropyrazol-1-yl)butanoate.
What is the SMILES notation for 4-(5-methyl-3-nitropyrazol-1-yl)butanoate?
The canonical SMILES for 4-(5-methyl-3-nitropyrazol-1-yl)butanoate is Cc1cc([N+](=O)[O-])nn1CCCC(=O)[O-].
What is the InChIKey of 4-(5-methyl-3-nitropyrazol-1-yl)butanoate?
The InChIKey is VYLGYJSYRJTZMP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11N3O4/c1-6-5-7(11(14)15)9-10(6)4-2-3-8(12)13/h5H,2-4H2,1H3,(H,12,13)/p-1.
What are the key properties of 4-(5-methyl-3-nitropyrazol-1-yl)butanoate?
4-(5-methyl-3-nitropyrazol-1-yl)butanoate has a molecular weight of 212.18 g/mol, XLogP of -0.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-3-nitropyrazol-1-yl)butanoate is sourced from PubChem (CID 4138564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).