1-(4-bromo-3-nitropyrazol-1-yl)-3-(2-methoxyethylamino)propan-2-ol

C9H15BrN4O4 — CID 115475665

IUPAC1-(4-bromo-3-nitropyrazol-1-yl)-3-(2-methoxyethylamino)propan-2-ol
SMILESCOCCNCC(O)Cn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C9H15BrN4O4/c1-18-3-2-11-4-7(15)5-13-6-8(10)9(12-13)14(16)17/h6-7,11,15H,2-5H2,1H3
InChIKeyDMDHLHCTQPYFOS-UHFFFAOYSA-N
MW323.15 g/mol
LogP0.15
Rot. Bonds8

About 1-(4-bromo-3-nitropyrazol-1-yl)-3-(2-methoxyethylamino)propan-2-ol

1-(4-bromo-3-nitropyrazol-1-yl)-3-(2-methoxyethylamino)propan-2-ol (PubChem CID 115475665) has the molecular formula C9H15BrN4O4 and a molecular weight of 323.15 g/mol. Its IUPAC name is 1-(4-bromo-3-nitropyrazol-1-yl)-3-(2-methoxyethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-3-nitropyrazol-1-yl)-3-(2-methoxyethylamino)propan-2-ol
PubChem CID115475665
Molecular FormulaC9H15BrN4O4
Molecular Weight323.15 g/mol
Exact Mass322.03
IUPAC Name1-(4-bromo-3-nitropyrazol-1-yl)-3-(2-methoxyethylamino)propan-2-ol
SMILESCOCCNCC(O)Cn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C9H15BrN4O4/c1-18-3-2-11-4-7(15)5-13-6-8(10)9(12-13)14(16)17/h6-7,11,15H,2-5H2,1H3
InChIKeyDMDHLHCTQPYFOS-UHFFFAOYSA-N
XLogP0.15
TPSA102.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-nitropyrazol-1-yl)-3-(2-methoxyethylamino)propan-2-ol?
The IUPAC name of 1-(4-bromo-3-nitropyrazol-1-yl)-3-(2-methoxyethylamino)propan-2-ol (CID 115475665) is 1-(4-bromo-3-nitropyrazol-1-yl)-3-(2-methoxyethylamino)propan-2-ol.
What is the SMILES notation for 1-(4-bromo-3-nitropyrazol-1-yl)-3-(2-methoxyethylamino)propan-2-ol?
The canonical SMILES for 1-(4-bromo-3-nitropyrazol-1-yl)-3-(2-methoxyethylamino)propan-2-ol is COCCNCC(O)Cn1cc(Br)c([N+](=O)[O-])n1.
What is the InChIKey of 1-(4-bromo-3-nitropyrazol-1-yl)-3-(2-methoxyethylamino)propan-2-ol?
The InChIKey is DMDHLHCTQPYFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN4O4/c1-18-3-2-11-4-7(15)5-13-6-8(10)9(12-13)14(16)17/h6-7,11,15H,2-5H2,1H3.
What are the key properties of 1-(4-bromo-3-nitropyrazol-1-yl)-3-(2-methoxyethylamino)propan-2-ol?
1-(4-bromo-3-nitropyrazol-1-yl)-3-(2-methoxyethylamino)propan-2-ol has a molecular weight of 323.15 g/mol, XLogP of 0.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-nitropyrazol-1-yl)-3-(2-methoxyethylamino)propan-2-ol is sourced from PubChem (CID 115475665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).