4-bromo-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-nitropyrazole

C10H10BrN5O2 — CID 66155226

IUPAC4-bromo-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-nitropyrazole
SMILESO=[N+]([O-])c1nn(Cc2cncn2C2CC2)cc1Br
InChIInChI=1S/C10H10BrN5O2/c11-9-5-14(13-10(9)16(17)18)4-8-3-12-6-15(8)7-1-2-7/h3,5-7H,1-2,4H2
InChIKeyLFMLIYLXTZHJPQ-UHFFFAOYSA-N
MW312.13 g/mol
LogP2.13
Rot. Bonds4

About 4-bromo-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-nitropyrazole

4-bromo-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-nitropyrazole (PubChem CID 66155226) has the molecular formula C10H10BrN5O2 and a molecular weight of 312.13 g/mol. Its IUPAC name is 4-bromo-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-nitropyrazole.

Molecular Properties

Compound Name4-bromo-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-nitropyrazole
PubChem CID66155226
Molecular FormulaC10H10BrN5O2
Molecular Weight312.13 g/mol
Exact Mass311.00
IUPAC Name4-bromo-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-nitropyrazole
SMILESO=[N+]([O-])c1nn(Cc2cncn2C2CC2)cc1Br
InChIInChI=1S/C10H10BrN5O2/c11-9-5-14(13-10(9)16(17)18)4-8-3-12-6-15(8)7-1-2-7/h3,5-7H,1-2,4H2
InChIKeyLFMLIYLXTZHJPQ-UHFFFAOYSA-N
XLogP2.13
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 52.13
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-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-nitropyrazole?
The IUPAC name of 4-bromo-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-nitropyrazole (CID 66155226) is 4-bromo-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-nitropyrazole.
What is the SMILES notation for 4-bromo-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-nitropyrazole?
The canonical SMILES for 4-bromo-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-nitropyrazole is O=[N+]([O-])c1nn(Cc2cncn2C2CC2)cc1Br.
What is the InChIKey of 4-bromo-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-nitropyrazole?
The InChIKey is LFMLIYLXTZHJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN5O2/c11-9-5-14(13-10(9)16(17)18)4-8-3-12-6-15(8)7-1-2-7/h3,5-7H,1-2,4H2.
What are the key properties of 4-bromo-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-nitropyrazole?
4-bromo-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-nitropyrazole has a molecular weight of 312.13 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-nitropyrazole is sourced from PubChem (CID 66155226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).