3-bromo-N,1-diethyl-4-nitropyrazol-5-amine

C7H11BrN4O2 — CID 13007218

IUPAC3-bromo-N,1-diethyl-4-nitropyrazol-5-amine
SMILESCCNc1c([N+](=O)[O-])c(Br)nn1CC
InChIInChI=1S/C7H11BrN4O2/c1-3-9-7-5(12(13)14)6(8)10-11(7)4-2/h9H,3-4H2,1-2H3
InChIKeyMOLGBBAQMNDACN-UHFFFAOYSA-N
MW263.09 g/mol
LogP2.01
Rot. Bonds4

About 3-bromo-N,1-diethyl-4-nitropyrazol-5-amine

3-bromo-N,1-diethyl-4-nitropyrazol-5-amine (PubChem CID 13007218) has the molecular formula C7H11BrN4O2 and a molecular weight of 263.09 g/mol. Its IUPAC name is 3-bromo-N,1-diethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name3-bromo-N,1-diethyl-4-nitropyrazol-5-amine
PubChem CID13007218
Molecular FormulaC7H11BrN4O2
Molecular Weight263.09 g/mol
Exact Mass262.01
IUPAC Name3-bromo-N,1-diethyl-4-nitropyrazol-5-amine
SMILESCCNc1c([N+](=O)[O-])c(Br)nn1CC
InChIInChI=1S/C7H11BrN4O2/c1-3-9-7-5(12(13)14)6(8)10-11(7)4-2/h9H,3-4H2,1-2H3
InChIKeyMOLGBBAQMNDACN-UHFFFAOYSA-N
XLogP2.01
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.09
LogP ≤ 52.01
H-Bond Donors ≤ 51
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

1-[3-Bromo-4-nitro-1-(thietan-3-yl)-1h-pyrazol-5-yl]-piperazine
CID 171573702
N,1-dimethyl-3,4-dinitropyrazol-5-amine
CID 131426046
1-(5-bromo-2-ethyl-4-nitro-2H-pyrazol-3-ylamino)propan-2-ol
CID 13007219
3-Bromo-5-(2'-hydroxyethyl)amino-1-methyl-4-nitropyrazole
CID 22918624
3-Bromo-1-(2'hydroxyethyl)-5-methylamino-4-nitropyrazole
CID 22918627
3-Bromo-1-(2'-hydroxyethyl)-5-(2'-hydroxyethyl)amino-4-nitropyrazole
CID 22918633
3-Bromo-5-tert-butylamino-1-methyl-4-nitropyrazole
CID 22918636
3-Bromo-1-methyl-5-methylamino-4-nitropyrazole
CID 22918640
3-[3-Bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propyl methanesulfonate
CID 23158419
4-[3-Bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonic acid
CID 23158421
4-[3-Bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonic acid
CID 23158426
3-[3-Bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propan-1-ol
CID 23158443

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N,1-diethyl-4-nitropyrazol-5-amine?
The IUPAC name of 3-bromo-N,1-diethyl-4-nitropyrazol-5-amine (CID 13007218) is 3-bromo-N,1-diethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for 3-bromo-N,1-diethyl-4-nitropyrazol-5-amine?
The canonical SMILES for 3-bromo-N,1-diethyl-4-nitropyrazol-5-amine is CCNc1c([N+](=O)[O-])c(Br)nn1CC.
What is the InChIKey of 3-bromo-N,1-diethyl-4-nitropyrazol-5-amine?
The InChIKey is MOLGBBAQMNDACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN4O2/c1-3-9-7-5(12(13)14)6(8)10-11(7)4-2/h9H,3-4H2,1-2H3.
What are the key properties of 3-bromo-N,1-diethyl-4-nitropyrazol-5-amine?
3-bromo-N,1-diethyl-4-nitropyrazol-5-amine has a molecular weight of 263.09 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N,1-diethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 13007218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).