(4-bromopyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone

C8H6BrN5O3 — CID 1253023

IUPAC(4-bromopyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone
SMILESCn1cc([N+](=O)[O-])c(C(=O)n2cc(Br)cn2)n1
InChIInChI=1S/C8H6BrN5O3/c1-12-4-6(14(16)17)7(11-12)8(15)13-3-5(9)2-10-13/h2-4H,1H3
InChIKeyKZBZPLWHTKOEGA-UHFFFAOYSA-N
MW300.07 g/mol
LogP0.98
Rot. Bonds2

About (4-bromopyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone

(4-bromopyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone (PubChem CID 1253023) has the molecular formula C8H6BrN5O3 and a molecular weight of 300.07 g/mol. Its IUPAC name is (4-bromopyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone.

Molecular Properties

Compound Name(4-bromopyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone
PubChem CID1253023
Molecular FormulaC8H6BrN5O3
Molecular Weight300.07 g/mol
Exact Mass298.97
IUPAC Name(4-bromopyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone
SMILESCn1cc([N+](=O)[O-])c(C(=O)n2cc(Br)cn2)n1
InChIInChI=1S/C8H6BrN5O3/c1-12-4-6(14(16)17)7(11-12)8(15)13-3-5(9)2-10-13/h2-4H,1H3
InChIKeyKZBZPLWHTKOEGA-UHFFFAOYSA-N
XLogP0.98
TPSA95.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.07
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (4-bromopyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone?
The IUPAC name of (4-bromopyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone (CID 1253023) is (4-bromopyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone.
What is the SMILES notation for (4-bromopyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone?
The canonical SMILES for (4-bromopyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone is Cn1cc([N+](=O)[O-])c(C(=O)n2cc(Br)cn2)n1.
What is the InChIKey of (4-bromopyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone?
The InChIKey is KZBZPLWHTKOEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN5O3/c1-12-4-6(14(16)17)7(11-12)8(15)13-3-5(9)2-10-13/h2-4H,1H3.
What are the key properties of (4-bromopyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone?
(4-bromopyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone has a molecular weight of 300.07 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromopyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone is sourced from PubChem (CID 1253023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).