4-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]morpholine

C9H13BrN4O3 — CID 61175863

IUPAC4-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]morpholine
SMILESO=[N+]([O-])c1nn(CCN2CCOCC2)cc1Br
InChIInChI=1S/C9H13BrN4O3/c10-8-7-13(11-9(8)14(15)16)2-1-12-3-5-17-6-4-12/h7H,1-6H2
InChIKeyLBYDHMKOZTUVHR-UHFFFAOYSA-N
MW305.13 g/mol
LogP0.89
Rot. Bonds4

About 4-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]morpholine

4-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]morpholine (PubChem CID 61175863) has the molecular formula C9H13BrN4O3 and a molecular weight of 305.13 g/mol. Its IUPAC name is 4-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]morpholine.

Molecular Properties

Compound Name4-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]morpholine
PubChem CID61175863
Molecular FormulaC9H13BrN4O3
Molecular Weight305.13 g/mol
Exact Mass304.02
IUPAC Name4-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]morpholine
SMILESO=[N+]([O-])c1nn(CCN2CCOCC2)cc1Br
InChIInChI=1S/C9H13BrN4O3/c10-8-7-13(11-9(8)14(15)16)2-1-12-3-5-17-6-4-12/h7H,1-6H2
InChIKeyLBYDHMKOZTUVHR-UHFFFAOYSA-N
XLogP0.89
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 50.89
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

2-(4-bromo-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
CID 47300970
1-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]imidazolidin-2-one
CID 61192497
4-[2-(1-methyl-3-nitropyrazol-4-yl)ethyl]morpholine
CID 23852668
2-(4-bromo-3-nitropyrazol-1-yl)-N,N-dimethylethanamine
CID 61177778
3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 47350149
9-(4-bromo-3-nitropyrazol-1-yl)nonane-1-thiol
CID 105344608
4-[2-(6-nitroindazol-2-yl)ethyl]morpholine
CID 66712456
4-[2-(5-nitroindazol-2-yl)ethyl]morpholine
CID 23936574
N-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]propan-2-amine
CID 61387851
4-bromo-3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 61193887
4-[3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]propyl]morpholine
CID 170871258
2-(4-bromo-3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone
CID 47061719

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]morpholine?
The IUPAC name of 4-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]morpholine (CID 61175863) is 4-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]morpholine.
What is the SMILES notation for 4-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]morpholine?
The canonical SMILES for 4-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]morpholine is O=[N+]([O-])c1nn(CCN2CCOCC2)cc1Br.
What is the InChIKey of 4-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]morpholine?
The InChIKey is LBYDHMKOZTUVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O3/c10-8-7-13(11-9(8)14(15)16)2-1-12-3-5-17-6-4-12/h7H,1-6H2.
What are the key properties of 4-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]morpholine?
4-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]morpholine has a molecular weight of 305.13 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]morpholine is sourced from PubChem (CID 61175863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).