ethyl 5-(4-bromo-3-nitropyrazol-1-yl)pentanoate

C10H14BrN3O4 — CID 56806543

IUPACethyl 5-(4-bromo-3-nitropyrazol-1-yl)pentanoate
SMILESCCOC(=O)CCCCn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C10H14BrN3O4/c1-2-18-9(15)5-3-4-6-13-7-8(11)10(12-13)14(16)17/h7H,2-6H2,1H3
InChIKeyZMZHTURSMZOXKO-UHFFFAOYSA-N
MW320.14 g/mol
LogP2.29
Rot. Bonds7

About ethyl 5-(4-bromo-3-nitropyrazol-1-yl)pentanoate

ethyl 5-(4-bromo-3-nitropyrazol-1-yl)pentanoate (PubChem CID 56806543) has the molecular formula C10H14BrN3O4 and a molecular weight of 320.14 g/mol. Its IUPAC name is ethyl 5-(4-bromo-3-nitropyrazol-1-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(4-bromo-3-nitropyrazol-1-yl)pentanoate
PubChem CID56806543
Molecular FormulaC10H14BrN3O4
Molecular Weight320.14 g/mol
Exact Mass319.02
IUPAC Nameethyl 5-(4-bromo-3-nitropyrazol-1-yl)pentanoate
SMILESCCOC(=O)CCCCn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C10H14BrN3O4/c1-2-18-9(15)5-3-4-6-13-7-8(11)10(12-13)14(16)17/h7H,2-6H2,1H3
InChIKeyZMZHTURSMZOXKO-UHFFFAOYSA-N
XLogP2.29
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.14
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 47350149
3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19567951
9-(4-bromo-3-nitropyrazol-1-yl)nonane-1-thiol
CID 105344608
4-bromo-1-(5-chloropentyl)-3-nitropyrazole
CID 61177584
ethyl 4-(3-carbamoyl-4-nitropyrazol-1-yl)butanoate
CID 163333250
methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate
CID 61176234
2-(4-bromo-3-nitropyrazol-1-yl)-N,N-diethylethanamine
CID 61177776
4-bromo-3-nitro-1-(4,4,4-trifluorobutyl)pyrazole
CID 115517847
4-bromo-1-(2,2-diethoxyethyl)-3-nitropyrazole
CID 63630427
2-(4-bromo-3-nitropyrazol-1-yl)-N,N-dimethylethanamine
CID 61177778
ethyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19567748
ethyl 4-(4-nitroimidazol-1-yl)butanoate
CID 20711251

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromo-3-nitropyrazol-1-yl)pentanoate?
The IUPAC name of ethyl 5-(4-bromo-3-nitropyrazol-1-yl)pentanoate (CID 56806543) is ethyl 5-(4-bromo-3-nitropyrazol-1-yl)pentanoate.
What is the SMILES notation for ethyl 5-(4-bromo-3-nitropyrazol-1-yl)pentanoate?
The canonical SMILES for ethyl 5-(4-bromo-3-nitropyrazol-1-yl)pentanoate is CCOC(=O)CCCCn1cc(Br)c([N+](=O)[O-])n1.
What is the InChIKey of ethyl 5-(4-bromo-3-nitropyrazol-1-yl)pentanoate?
The InChIKey is ZMZHTURSMZOXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O4/c1-2-18-9(15)5-3-4-6-13-7-8(11)10(12-13)14(16)17/h7H,2-6H2,1H3.
What are the key properties of ethyl 5-(4-bromo-3-nitropyrazol-1-yl)pentanoate?
ethyl 5-(4-bromo-3-nitropyrazol-1-yl)pentanoate has a molecular weight of 320.14 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromo-3-nitropyrazol-1-yl)pentanoate is sourced from PubChem (CID 56806543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).