2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide

C12H17BrN4O4 — CID 2983962

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)NCC1CCCO1
InChIInChI=1S/C12H17BrN4O4/c1-7-10(13)11(17(19)20)15-16(7)8(2)12(18)14-6-9-4-3-5-21-9/h8-9H,3-6H2,1-2H3,(H,14,18)
InChIKeyPQUWSLICYVWTPE-UHFFFAOYSA-N
MW361.20 g/mol
LogP1.72
Rot. Bonds5

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 2983962) has the molecular formula C12H17BrN4O4 and a molecular weight of 361.20 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
PubChem CID2983962
Molecular FormulaC12H17BrN4O4
Molecular Weight361.20 g/mol
Exact Mass360.04
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)NCC1CCCO1
InChIInChI=1S/C12H17BrN4O4/c1-7-10(13)11(17(19)20)15-16(7)8(2)12(18)14-6-9-4-3-5-21-9/h8-9H,3-6H2,1-2H3,(H,14,18)
InChIKeyPQUWSLICYVWTPE-UHFFFAOYSA-N
XLogP1.72
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 51.72
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 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide (CID 2983962) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide is Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)NCC1CCCO1.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is PQUWSLICYVWTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O4/c1-7-10(13)11(17(19)20)15-16(7)8(2)12(18)14-6-9-4-3-5-21-9/h8-9H,3-6H2,1-2H3,(H,14,18).
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 361.20 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 2983962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).