(4-nitropyrazol-1-yl) propanoate

C6H7N3O4 — CID 118280556

IUPAC(4-nitropyrazol-1-yl) propanoate
SMILESCCC(=O)On1cc([N+](=O)[O-])cn1
InChIInChI=1S/C6H7N3O4/c1-2-6(10)13-8-4-5(3-7-8)9(11)12/h3-4H,2H2,1H3
InChIKeyRMJAQSGKJDKLAS-UHFFFAOYSA-N
MW185.14 g/mol
LogP0.16
Rot. Bonds3

About (4-nitropyrazol-1-yl) propanoate

(4-nitropyrazol-1-yl) propanoate (PubChem CID 118280556) has the molecular formula C6H7N3O4 and a molecular weight of 185.14 g/mol. Its IUPAC name is (4-nitropyrazol-1-yl) propanoate.

Molecular Properties

Compound Name(4-nitropyrazol-1-yl) propanoate
PubChem CID118280556
Molecular FormulaC6H7N3O4
Molecular Weight185.14 g/mol
Exact Mass185.04
IUPAC Name(4-nitropyrazol-1-yl) propanoate
SMILESCCC(=O)On1cc([N+](=O)[O-])cn1
InChIInChI=1S/C6H7N3O4/c1-2-6(10)13-8-4-5(3-7-8)9(11)12/h3-4H,2H2,1H3
InChIKeyRMJAQSGKJDKLAS-UHFFFAOYSA-N
XLogP0.16
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 50.16
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

(4-nitropyrazol-1-yl) pyrrolidine-1-carboxylate
CID 118280783
methyl 3-(4-nitropyrazol-1-yl)propanoate
CID 4184227
ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 4773128
2-ethyl-4-(4-nitropyrazol-1-yl)but-2-enoic acid
CID 77102383
(2R)-2-(4-nitropyrazol-1-yl)butanoic acid
CID 7017284
2-(4-nitropyrazol-1-yl)butanamide
CID 62901815
1-methoxy-3-(4-nitropyrazol-1-yl)propan-2-one
CID 107507631
4-nitro-1-octylpyrazole
CID 50999936
N-ethyl-2-(4-nitropyrazol-1-yl)propanamide
CID 19534268
methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 124527649
1-butyl-4-nitropyrazole
CID 50999673
N-butyl-2-(4-nitropyrazol-1-yl)acetamide
CID 4599533

Frequently Asked Questions

What is the IUPAC name of (4-nitropyrazol-1-yl) propanoate?
The IUPAC name of (4-nitropyrazol-1-yl) propanoate (CID 118280556) is (4-nitropyrazol-1-yl) propanoate.
What is the SMILES notation for (4-nitropyrazol-1-yl) propanoate?
The canonical SMILES for (4-nitropyrazol-1-yl) propanoate is CCC(=O)On1cc([N+](=O)[O-])cn1.
What is the InChIKey of (4-nitropyrazol-1-yl) propanoate?
The InChIKey is RMJAQSGKJDKLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4/c1-2-6(10)13-8-4-5(3-7-8)9(11)12/h3-4H,2H2,1H3.
What are the key properties of (4-nitropyrazol-1-yl) propanoate?
(4-nitropyrazol-1-yl) propanoate has a molecular weight of 185.14 g/mol, XLogP of 0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitropyrazol-1-yl) propanoate is sourced from PubChem (CID 118280556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).