3-bromo-1-butyl-4-nitro-5-pyrrolidin-1-ylpyrazole

C11H17BrN4O2 — CID 58980433

IUPAC3-bromo-1-butyl-4-nitro-5-pyrrolidin-1-ylpyrazole
SMILESCCCCn1nc(Br)c([N+](=O)[O-])c1N1CCCC1
InChIInChI=1S/C11H17BrN4O2/c1-2-3-8-15-11(14-6-4-5-7-14)9(16(17)18)10(12)13-15/h2-8H2,1H3
InChIKeyFSZTXCKRDASXLO-UHFFFAOYSA-N
MW317.19 g/mol
LogP2.95
Rot. Bonds5

About 3-bromo-1-butyl-4-nitro-5-pyrrolidin-1-ylpyrazole

3-bromo-1-butyl-4-nitro-5-pyrrolidin-1-ylpyrazole (PubChem CID 58980433) has the molecular formula C11H17BrN4O2 and a molecular weight of 317.19 g/mol. Its IUPAC name is 3-bromo-1-butyl-4-nitro-5-pyrrolidin-1-ylpyrazole.

Molecular Properties

Compound Name3-bromo-1-butyl-4-nitro-5-pyrrolidin-1-ylpyrazole
PubChem CID58980433
Molecular FormulaC11H17BrN4O2
Molecular Weight317.19 g/mol
Exact Mass316.05
IUPAC Name3-bromo-1-butyl-4-nitro-5-pyrrolidin-1-ylpyrazole
SMILESCCCCn1nc(Br)c([N+](=O)[O-])c1N1CCCC1
InChIInChI=1S/C11H17BrN4O2/c1-2-3-8-15-11(14-6-4-5-7-14)9(16(17)18)10(12)13-15/h2-8H2,1H3
InChIKeyFSZTXCKRDASXLO-UHFFFAOYSA-N
XLogP2.95
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-4-nitro-1-(thietan-3-yl)-1h-pyrazol-5-yl]-4-methylpiperazine
CID 169224060
3-Bromo-4-nitro-5-(pyrrolidin-1-yl)-1-(thietan-3-yl)-1h-pyrazole
CID 171573701
1-Methyl-3,4-dinitro-5-pyrrolidin-1-ylpyrazole
CID 125503665
3,5-Bis(dimethylaminomethylene)amino-1-ethyl-4-nitropyrazole
CID 129786625
3-bromo-N,1-diethyl-4-nitropyrazol-5-amine
CID 13007218
1-[5-bromo-2-(2-hydroxyethyl)-4-nitro-2H-pyrazol-3-yl]pyrrolidin-3-ol
CID 13007237
3-Bromo-5-tert-butylamino-1-methyl-4-nitropyrazole
CID 22918636
3-(3-Bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)propan-1-ol
CID 23104169
4-(3-Bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)butane-1-sulfonic acid
CID 23104186
3-bromo-1-butyl-4-nitro-N-propan-2-ylpyrazol-5-amine
CID 58980435
3-Bromo-4-nitro-1-propylpyrazol-5-amine
CID 69423461

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-butyl-4-nitro-5-pyrrolidin-1-ylpyrazole?
The IUPAC name of 3-bromo-1-butyl-4-nitro-5-pyrrolidin-1-ylpyrazole (CID 58980433) is 3-bromo-1-butyl-4-nitro-5-pyrrolidin-1-ylpyrazole.
What is the SMILES notation for 3-bromo-1-butyl-4-nitro-5-pyrrolidin-1-ylpyrazole?
The canonical SMILES for 3-bromo-1-butyl-4-nitro-5-pyrrolidin-1-ylpyrazole is CCCCn1nc(Br)c([N+](=O)[O-])c1N1CCCC1.
What is the InChIKey of 3-bromo-1-butyl-4-nitro-5-pyrrolidin-1-ylpyrazole?
The InChIKey is FSZTXCKRDASXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O2/c1-2-3-8-15-11(14-6-4-5-7-14)9(16(17)18)10(12)13-15/h2-8H2,1H3.
What are the key properties of 3-bromo-1-butyl-4-nitro-5-pyrrolidin-1-ylpyrazole?
3-bromo-1-butyl-4-nitro-5-pyrrolidin-1-ylpyrazole has a molecular weight of 317.19 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-butyl-4-nitro-5-pyrrolidin-1-ylpyrazole is sourced from PubChem (CID 58980433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).