4-[3-(3-bromo-5-methyl-4-nitropyrazol-1-yl)cyclopentyl]morpholine

C13H19BrN4O3 — CID 142515182

IUPAC4-[3-(3-bromo-5-methyl-4-nitropyrazol-1-yl)cyclopentyl]morpholine
SMILESCc1c([N+](=O)[O-])c(Br)nn1C1CCC(N2CCOCC2)C1
InChIInChI=1S/C13H19BrN4O3/c1-9-12(18(19)20)13(14)15-17(9)11-3-2-10(8-11)16-4-6-21-7-5-16/h10-11H,2-8H2,1H3
InChIKeyVHTWUZSSNBUUKB-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.29
Rot. Bonds3

About 4-[3-(3-bromo-5-methyl-4-nitropyrazol-1-yl)cyclopentyl]morpholine

4-[3-(3-bromo-5-methyl-4-nitropyrazol-1-yl)cyclopentyl]morpholine (PubChem CID 142515182) has the molecular formula C13H19BrN4O3 and a molecular weight of 359.22 g/mol. Its IUPAC name is 4-[3-(3-bromo-5-methyl-4-nitropyrazol-1-yl)cyclopentyl]morpholine.

Molecular Properties

Compound Name4-[3-(3-bromo-5-methyl-4-nitropyrazol-1-yl)cyclopentyl]morpholine
PubChem CID142515182
Molecular FormulaC13H19BrN4O3
Molecular Weight359.22 g/mol
Exact Mass358.06
IUPAC Name4-[3-(3-bromo-5-methyl-4-nitropyrazol-1-yl)cyclopentyl]morpholine
SMILESCc1c([N+](=O)[O-])c(Br)nn1C1CCC(N2CCOCC2)C1
InChIInChI=1S/C13H19BrN4O3/c1-9-12(18(19)20)13(14)15-17(9)11-3-2-10(8-11)16-4-6-21-7-5-16/h10-11H,2-8H2,1H3
InChIKeyVHTWUZSSNBUUKB-UHFFFAOYSA-N
XLogP2.29
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.29
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromo-5-methyl-4-nitropyrazol-1-yl)cyclopentyl]morpholine?
The IUPAC name of 4-[3-(3-bromo-5-methyl-4-nitropyrazol-1-yl)cyclopentyl]morpholine (CID 142515182) is 4-[3-(3-bromo-5-methyl-4-nitropyrazol-1-yl)cyclopentyl]morpholine.
What is the SMILES notation for 4-[3-(3-bromo-5-methyl-4-nitropyrazol-1-yl)cyclopentyl]morpholine?
The canonical SMILES for 4-[3-(3-bromo-5-methyl-4-nitropyrazol-1-yl)cyclopentyl]morpholine is Cc1c([N+](=O)[O-])c(Br)nn1C1CCC(N2CCOCC2)C1.
What is the InChIKey of 4-[3-(3-bromo-5-methyl-4-nitropyrazol-1-yl)cyclopentyl]morpholine?
The InChIKey is VHTWUZSSNBUUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O3/c1-9-12(18(19)20)13(14)15-17(9)11-3-2-10(8-11)16-4-6-21-7-5-16/h10-11H,2-8H2,1H3.
What are the key properties of 4-[3-(3-bromo-5-methyl-4-nitropyrazol-1-yl)cyclopentyl]morpholine?
4-[3-(3-bromo-5-methyl-4-nitropyrazol-1-yl)cyclopentyl]morpholine has a molecular weight of 359.22 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromo-5-methyl-4-nitropyrazol-1-yl)cyclopentyl]morpholine is sourced from PubChem (CID 142515182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).