1-[(5-bromofuran-2-yl)methyl]-3-methyl-4-nitropyrazol-5-amine

C9H9BrN4O3 — CID 55038267

IUPAC1-[(5-bromofuran-2-yl)methyl]-3-methyl-4-nitropyrazol-5-amine
SMILESCc1nn(Cc2ccc(Br)o2)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C9H9BrN4O3/c1-5-8(14(15)16)9(11)13(12-5)4-6-2-3-7(10)17-6/h2-3H,4,11H2,1H3
InChIKeyHGARKFDPEQPLQM-UHFFFAOYSA-N
MW301.10 g/mol
LogP2.09
Rot. Bonds3

About 1-[(5-bromofuran-2-yl)methyl]-3-methyl-4-nitropyrazol-5-amine

1-[(5-bromofuran-2-yl)methyl]-3-methyl-4-nitropyrazol-5-amine (PubChem CID 55038267) has the molecular formula C9H9BrN4O3 and a molecular weight of 301.10 g/mol. Its IUPAC name is 1-[(5-bromofuran-2-yl)methyl]-3-methyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name1-[(5-bromofuran-2-yl)methyl]-3-methyl-4-nitropyrazol-5-amine
PubChem CID55038267
Molecular FormulaC9H9BrN4O3
Molecular Weight301.10 g/mol
Exact Mass299.99
IUPAC Name1-[(5-bromofuran-2-yl)methyl]-3-methyl-4-nitropyrazol-5-amine
SMILESCc1nn(Cc2ccc(Br)o2)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C9H9BrN4O3/c1-5-8(14(15)16)9(11)13(12-5)4-6-2-3-7(10)17-6/h2-3H,4,11H2,1H3
InChIKeyHGARKFDPEQPLQM-UHFFFAOYSA-N
XLogP2.09
TPSA100.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.10
LogP ≤ 52.09
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromofuran-2-yl)methyl]-3-methyl-4-nitropyrazol-5-amine?
The IUPAC name of 1-[(5-bromofuran-2-yl)methyl]-3-methyl-4-nitropyrazol-5-amine (CID 55038267) is 1-[(5-bromofuran-2-yl)methyl]-3-methyl-4-nitropyrazol-5-amine.
What is the SMILES notation for 1-[(5-bromofuran-2-yl)methyl]-3-methyl-4-nitropyrazol-5-amine?
The canonical SMILES for 1-[(5-bromofuran-2-yl)methyl]-3-methyl-4-nitropyrazol-5-amine is Cc1nn(Cc2ccc(Br)o2)c(N)c1[N+](=O)[O-].
What is the InChIKey of 1-[(5-bromofuran-2-yl)methyl]-3-methyl-4-nitropyrazol-5-amine?
The InChIKey is HGARKFDPEQPLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4O3/c1-5-8(14(15)16)9(11)13(12-5)4-6-2-3-7(10)17-6/h2-3H,4,11H2,1H3.
What are the key properties of 1-[(5-bromofuran-2-yl)methyl]-3-methyl-4-nitropyrazol-5-amine?
1-[(5-bromofuran-2-yl)methyl]-3-methyl-4-nitropyrazol-5-amine has a molecular weight of 301.10 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromofuran-2-yl)methyl]-3-methyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 55038267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).