3-(4-bromo-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide

C11H15BrN4O4 — CID 19564084

IUPAC3-(4-bromo-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
SMILESO=C(CCn1cc(Br)c([N+](=O)[O-])n1)NCC1CCCO1
InChIInChI=1S/C11H15BrN4O4/c12-9-7-15(14-11(9)16(18)19)4-3-10(17)13-6-8-2-1-5-20-8/h7-8H,1-6H2,(H,13,17)
InChIKeyXJJGLNORYQMFJY-UHFFFAOYSA-N
MW347.17 g/mol
LogP1.24
Rot. Bonds6

About 3-(4-bromo-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide

3-(4-bromo-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 19564084) has the molecular formula C11H15BrN4O4 and a molecular weight of 347.17 g/mol. Its IUPAC name is 3-(4-bromo-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(4-bromo-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
PubChem CID19564084
Molecular FormulaC11H15BrN4O4
Molecular Weight347.17 g/mol
Exact Mass346.03
IUPAC Name3-(4-bromo-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
SMILESO=C(CCn1cc(Br)c([N+](=O)[O-])n1)NCC1CCCO1
InChIInChI=1S/C11H15BrN4O4/c12-9-7-15(14-11(9)16(18)19)4-3-10(17)13-6-8-2-1-5-20-8/h7-8H,1-6H2,(H,13,17)
InChIKeyXJJGLNORYQMFJY-UHFFFAOYSA-N
XLogP1.24
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 51.24
H-Bond Donors ≤ 51
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 3-(4-bromo-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 3-(4-bromo-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide (CID 19564084) is 3-(4-bromo-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(4-bromo-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 3-(4-bromo-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide is O=C(CCn1cc(Br)c([N+](=O)[O-])n1)NCC1CCCO1.
What is the InChIKey of 3-(4-bromo-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is XJJGLNORYQMFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O4/c12-9-7-15(14-11(9)16(18)19)4-3-10(17)13-6-8-2-1-5-20-8/h7-8H,1-6H2,(H,13,17).
What are the key properties of 3-(4-bromo-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide?
3-(4-bromo-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 347.17 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 19564084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).