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

C5H7BrN4O2 — CID 22918640

IUPAC3-bromo-N,1-dimethyl-4-nitropyrazol-5-amine
SMILESCNc1c([N+](=O)[O-])c(Br)nn1C
InChIInChI=1S/C5H7BrN4O2/c1-7-5-3(10(11)12)4(6)8-9(5)2/h7H,1-2H3
InChIKeyXAQGNFHUNYSHDN-UHFFFAOYSA-N
MW235.04 g/mol
LogP1.13
Rot. Bonds2

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

3-bromo-N,1-dimethyl-4-nitropyrazol-5-amine (PubChem CID 22918640) has the molecular formula C5H7BrN4O2 and a molecular weight of 235.04 g/mol. Its IUPAC name is 3-bromo-N,1-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name3-bromo-N,1-dimethyl-4-nitropyrazol-5-amine
PubChem CID22918640
Molecular FormulaC5H7BrN4O2
Molecular Weight235.04 g/mol
Exact Mass233.98
IUPAC Name3-bromo-N,1-dimethyl-4-nitropyrazol-5-amine
SMILESCNc1c([N+](=O)[O-])c(Br)nn1C
InChIInChI=1S/C5H7BrN4O2/c1-7-5-3(10(11)12)4(6)8-9(5)2/h7H,1-2H3
InChIKeyXAQGNFHUNYSHDN-UHFFFAOYSA-N
XLogP1.13
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.04
LogP ≤ 51.13
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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N,1-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of 3-bromo-N,1-dimethyl-4-nitropyrazol-5-amine (CID 22918640) is 3-bromo-N,1-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for 3-bromo-N,1-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for 3-bromo-N,1-dimethyl-4-nitropyrazol-5-amine is CNc1c([N+](=O)[O-])c(Br)nn1C.
What is the InChIKey of 3-bromo-N,1-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is XAQGNFHUNYSHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrN4O2/c1-7-5-3(10(11)12)4(6)8-9(5)2/h7H,1-2H3.
What are the key properties of 3-bromo-N,1-dimethyl-4-nitropyrazol-5-amine?
3-bromo-N,1-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 235.04 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N,1-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 22918640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).