4-bromo-3-nitro-1-[(3-propylimidazol-4-yl)methyl]pyrazole

C10H12BrN5O2 — CID 66153231

IUPAC4-bromo-3-nitro-1-[(3-propylimidazol-4-yl)methyl]pyrazole
SMILESCCCn1cncc1Cn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C10H12BrN5O2/c1-2-3-14-7-12-4-8(14)5-15-6-9(11)10(13-15)16(17)18/h4,6-7H,2-3,5H2,1H3
InChIKeyCIURJXDJAXQCEW-UHFFFAOYSA-N
MW314.14 g/mol
LogP2.21
Rot. Bonds5

About 4-bromo-3-nitro-1-[(3-propylimidazol-4-yl)methyl]pyrazole

4-bromo-3-nitro-1-[(3-propylimidazol-4-yl)methyl]pyrazole (PubChem CID 66153231) has the molecular formula C10H12BrN5O2 and a molecular weight of 314.14 g/mol. Its IUPAC name is 4-bromo-3-nitro-1-[(3-propylimidazol-4-yl)methyl]pyrazole.

Molecular Properties

Compound Name4-bromo-3-nitro-1-[(3-propylimidazol-4-yl)methyl]pyrazole
PubChem CID66153231
Molecular FormulaC10H12BrN5O2
Molecular Weight314.14 g/mol
Exact Mass313.02
IUPAC Name4-bromo-3-nitro-1-[(3-propylimidazol-4-yl)methyl]pyrazole
SMILESCCCn1cncc1Cn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C10H12BrN5O2/c1-2-3-14-7-12-4-8(14)5-15-6-9(11)10(13-15)16(17)18/h4,6-7H,2-3,5H2,1H3
InChIKeyCIURJXDJAXQCEW-UHFFFAOYSA-N
XLogP2.21
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 52.21
H-Bond Donors ≤ 50
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 4-bromo-3-nitro-1-[(3-propylimidazol-4-yl)methyl]pyrazole?
The IUPAC name of 4-bromo-3-nitro-1-[(3-propylimidazol-4-yl)methyl]pyrazole (CID 66153231) is 4-bromo-3-nitro-1-[(3-propylimidazol-4-yl)methyl]pyrazole.
What is the SMILES notation for 4-bromo-3-nitro-1-[(3-propylimidazol-4-yl)methyl]pyrazole?
The canonical SMILES for 4-bromo-3-nitro-1-[(3-propylimidazol-4-yl)methyl]pyrazole is CCCn1cncc1Cn1cc(Br)c([N+](=O)[O-])n1.
What is the InChIKey of 4-bromo-3-nitro-1-[(3-propylimidazol-4-yl)methyl]pyrazole?
The InChIKey is CIURJXDJAXQCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN5O2/c1-2-3-14-7-12-4-8(14)5-15-6-9(11)10(13-15)16(17)18/h4,6-7H,2-3,5H2,1H3.
What are the key properties of 4-bromo-3-nitro-1-[(3-propylimidazol-4-yl)methyl]pyrazole?
4-bromo-3-nitro-1-[(3-propylimidazol-4-yl)methyl]pyrazole has a molecular weight of 314.14 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-1-[(3-propylimidazol-4-yl)methyl]pyrazole is sourced from PubChem (CID 66153231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).