4-[3-(5-chloro-3-methyl-4-nitropyrazol-1-yl)cyclobutyl]morpholine

C12H17ClN4O3 — CID 170357651

IUPAC4-[3-(5-chloro-3-methyl-4-nitropyrazol-1-yl)cyclobutyl]morpholine
SMILESCc1nn(C2CC(N3CCOCC3)C2)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN4O3/c1-8-11(17(18)19)12(13)16(14-8)10-6-9(7-10)15-2-4-20-5-3-15/h9-10H,2-7H2,1H3
InChIKeyKCESWZBIQOCYQV-UHFFFAOYSA-N
MW300.75 g/mol
LogP1.79
Rot. Bonds3

About 4-[3-(5-chloro-3-methyl-4-nitropyrazol-1-yl)cyclobutyl]morpholine

4-[3-(5-chloro-3-methyl-4-nitropyrazol-1-yl)cyclobutyl]morpholine (PubChem CID 170357651) has the molecular formula C12H17ClN4O3 and a molecular weight of 300.75 g/mol. Its IUPAC name is 4-[3-(5-chloro-3-methyl-4-nitropyrazol-1-yl)cyclobutyl]morpholine.

Molecular Properties

Compound Name4-[3-(5-chloro-3-methyl-4-nitropyrazol-1-yl)cyclobutyl]morpholine
PubChem CID170357651
Molecular FormulaC12H17ClN4O3
Molecular Weight300.75 g/mol
Exact Mass300.10
IUPAC Name4-[3-(5-chloro-3-methyl-4-nitropyrazol-1-yl)cyclobutyl]morpholine
SMILESCc1nn(C2CC(N3CCOCC3)C2)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN4O3/c1-8-11(17(18)19)12(13)16(14-8)10-6-9(7-10)15-2-4-20-5-3-15/h9-10H,2-7H2,1H3
InChIKeyKCESWZBIQOCYQV-UHFFFAOYSA-N
XLogP1.79
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 51.79
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-(5-chloro-3-methyl-4-nitropyrazol-1-yl)cyclobutyl]morpholine?
The IUPAC name of 4-[3-(5-chloro-3-methyl-4-nitropyrazol-1-yl)cyclobutyl]morpholine (CID 170357651) is 4-[3-(5-chloro-3-methyl-4-nitropyrazol-1-yl)cyclobutyl]morpholine.
What is the SMILES notation for 4-[3-(5-chloro-3-methyl-4-nitropyrazol-1-yl)cyclobutyl]morpholine?
The canonical SMILES for 4-[3-(5-chloro-3-methyl-4-nitropyrazol-1-yl)cyclobutyl]morpholine is Cc1nn(C2CC(N3CCOCC3)C2)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-[3-(5-chloro-3-methyl-4-nitropyrazol-1-yl)cyclobutyl]morpholine?
The InChIKey is KCESWZBIQOCYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O3/c1-8-11(17(18)19)12(13)16(14-8)10-6-9(7-10)15-2-4-20-5-3-15/h9-10H,2-7H2,1H3.
What are the key properties of 4-[3-(5-chloro-3-methyl-4-nitropyrazol-1-yl)cyclobutyl]morpholine?
4-[3-(5-chloro-3-methyl-4-nitropyrazol-1-yl)cyclobutyl]morpholine has a molecular weight of 300.75 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-chloro-3-methyl-4-nitropyrazol-1-yl)cyclobutyl]morpholine is sourced from PubChem (CID 170357651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).