4-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]morpholine

C10H13BrN4O3S — CID 172636131

IUPAC4-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]morpholine
SMILESO=[N+]([O-])c1c(Br)nn(C2CSC2)c1N1CCOCC1
InChIInChI=1S/C10H13BrN4O3S/c11-9-8(15(16)17)10(13-1-3-18-4-2-13)14(12-9)7-5-19-6-7/h7H,1-6H2
InChIKeyKIEXBZBNYHICCT-UHFFFAOYSA-N
MW349.21 g/mol
LogP1.68
Rot. Bonds3

About 4-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]morpholine

4-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]morpholine (PubChem CID 172636131) has the molecular formula C10H13BrN4O3S and a molecular weight of 349.21 g/mol. Its IUPAC name is 4-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]morpholine
PubChem CID172636131
Molecular FormulaC10H13BrN4O3S
Molecular Weight349.21 g/mol
Exact Mass347.99
IUPAC Name4-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]morpholine
SMILESO=[N+]([O-])c1c(Br)nn(C2CSC2)c1N1CCOCC1
InChIInChI=1S/C10H13BrN4O3S/c11-9-8(15(16)17)10(13-1-3-18-4-2-13)14(12-9)7-5-19-6-7/h7H,1-6H2
InChIKeyKIEXBZBNYHICCT-UHFFFAOYSA-N
XLogP1.68
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

1-[3-Bromo-4-nitro-1-(thietan-3-yl)-1h-pyrazol-5-yl]-4-methylpiperazine
CID 169224060
1-[3-Bromo-1-(1,1-dioxothietan-3-yl)-4-nitro-1h-pyrazol-5-yl]-4-methylpiperazine
CID 169502483
3-Bromo-4-nitro-5-(pyrrolidin-1-yl)-1-(thietan-3-yl)-1h-pyrazole
CID 171573701
1-[3-Bromo-4-nitro-1-(thietan-3-yl)-1h-pyrazol-5-yl]-piperazine
CID 171573702
2-{[3-Bromo-4-nitro-1-(thietan-3-yl)-1h-pyrazol-5-yl]amino}ethan-1-ol
CID 163359028
4-[3-Bromo-1-(1,1-dioxothietan-3-yl)-4-nitro-1h-pyrazol-5-yl]morpholine
CID 169502465
2-{[3-Bromo-4-nitro-1-(thietan-3-yl)-1h-pyrazol-5-yl]-(2-hydroxyethyl)amino}ethanol
CID 172636140

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]morpholine?
The IUPAC name of 4-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]morpholine (CID 172636131) is 4-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]morpholine.
What is the SMILES notation for 4-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]morpholine?
The canonical SMILES for 4-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]morpholine is O=[N+]([O-])c1c(Br)nn(C2CSC2)c1N1CCOCC1.
What is the InChIKey of 4-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]morpholine?
The InChIKey is KIEXBZBNYHICCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O3S/c11-9-8(15(16)17)10(13-1-3-18-4-2-13)14(12-9)7-5-19-6-7/h7H,1-6H2.
What are the key properties of 4-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]morpholine?
4-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]morpholine has a molecular weight of 349.21 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]morpholine is sourced from PubChem (CID 172636131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).