3-bromo-4-nitro-5-pyrrolidin-1-yl-1-(thietan-3-yl)pyrazole

C10H13BrN4O2S — CID 171573701

IUPAC3-bromo-4-nitro-5-pyrrolidin-1-yl-1-(thietan-3-yl)pyrazole
SMILESO=[N+]([O-])c1c(Br)nn(C2CSC2)c1N1CCCC1
InChIInChI=1S/C10H13BrN4O2S/c11-9-8(15(16)17)10(13-3-1-2-4-13)14(12-9)7-5-18-6-7/h7H,1-6H2
InChIKeyFJNPBKGWMQOTDA-UHFFFAOYSA-N
MW333.21 g/mol
LogP2.44
Rot. Bonds3

About 3-bromo-4-nitro-5-pyrrolidin-1-yl-1-(thietan-3-yl)pyrazole

3-bromo-4-nitro-5-pyrrolidin-1-yl-1-(thietan-3-yl)pyrazole (PubChem CID 171573701) has the molecular formula C10H13BrN4O2S and a molecular weight of 333.21 g/mol. Its IUPAC name is 3-bromo-4-nitro-5-pyrrolidin-1-yl-1-(thietan-3-yl)pyrazole.

Molecular Properties

Compound Name3-bromo-4-nitro-5-pyrrolidin-1-yl-1-(thietan-3-yl)pyrazole
PubChem CID171573701
Molecular FormulaC10H13BrN4O2S
Molecular Weight333.21 g/mol
Exact Mass331.99
IUPAC Name3-bromo-4-nitro-5-pyrrolidin-1-yl-1-(thietan-3-yl)pyrazole
SMILESO=[N+]([O-])c1c(Br)nn(C2CSC2)c1N1CCCC1
InChIInChI=1S/C10H13BrN4O2S/c11-9-8(15(16)17)10(13-3-1-2-4-13)14(12-9)7-5-18-6-7/h7H,1-6H2
InChIKeyFJNPBKGWMQOTDA-UHFFFAOYSA-N
XLogP2.44
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 52.44
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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Related Compounds

3-Bromo-1-(1,1-dioxothietan-3-yl)-4-nitro-5-(pyrrolidin-1-yl)-1h-pyrazole
CID 169224057
1-[3-Bromo-1-(1,1-dioxothietan-3-yl)-4-nitro-1h-pyrazol-5-yl]piperazine
CID 169224059
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-1-(thietan-3-yl)-N-cyclohexyl-1h-pyrazol-5-amine
CID 171573698
1-[3-Bromo-4-nitro-1-(thietan-3-yl)-1h-pyrazol-5-yl]-piperazine
CID 171573702
4-[3-Bromo-4-nitro-1-(thietan-3-yl)-1h-pyrazol-5-yl]-morpholine
CID 172636131
2-{[3-Bromo-4-nitro-1-(thietan-3-yl)-1h-pyrazol-5-yl]-(2-hydroxyethyl)amino}ethanol
CID 172636140
4-(3-Bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonic acid
CID 23104186
3-Bromo-1-butyl-4-nitro-5-pyrrolidin-1-ylpyrazole
CID 58980433
3-Bromo-4-nitro-1-propyl-5-pyrrolidin-1-ylpyrazole
CID 71163274
1-[3-Bromo-4-nitro-1-(thietan-3-yl)pyrazol-5-yl]azepane
CID 171573697

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-nitro-5-pyrrolidin-1-yl-1-(thietan-3-yl)pyrazole?
The IUPAC name of 3-bromo-4-nitro-5-pyrrolidin-1-yl-1-(thietan-3-yl)pyrazole (CID 171573701) is 3-bromo-4-nitro-5-pyrrolidin-1-yl-1-(thietan-3-yl)pyrazole.
What is the SMILES notation for 3-bromo-4-nitro-5-pyrrolidin-1-yl-1-(thietan-3-yl)pyrazole?
The canonical SMILES for 3-bromo-4-nitro-5-pyrrolidin-1-yl-1-(thietan-3-yl)pyrazole is O=[N+]([O-])c1c(Br)nn(C2CSC2)c1N1CCCC1.
What is the InChIKey of 3-bromo-4-nitro-5-pyrrolidin-1-yl-1-(thietan-3-yl)pyrazole?
The InChIKey is FJNPBKGWMQOTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O2S/c11-9-8(15(16)17)10(13-3-1-2-4-13)14(12-9)7-5-18-6-7/h7H,1-6H2.
What are the key properties of 3-bromo-4-nitro-5-pyrrolidin-1-yl-1-(thietan-3-yl)pyrazole?
3-bromo-4-nitro-5-pyrrolidin-1-yl-1-(thietan-3-yl)pyrazole has a molecular weight of 333.21 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-nitro-5-pyrrolidin-1-yl-1-(thietan-3-yl)pyrazole is sourced from PubChem (CID 171573701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).