1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methyl-3-nitropyrazole

C13H20BrN3O2 — CID 65010250

IUPAC1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methyl-3-nitropyrazole
SMILESCc1cn(CC2(CBr)CCCCCC2)nc1[N+](=O)[O-]
InChIInChI=1S/C13H20BrN3O2/c1-11-8-16(15-12(11)17(18)19)10-13(9-14)6-4-2-3-5-7-13/h8H,2-7,9-10H2,1H3
InChIKeyXATKZGKLOAAPIQ-UHFFFAOYSA-N
MW330.23 g/mol
LogP3.84
Rot. Bonds4

About 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methyl-3-nitropyrazole

1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methyl-3-nitropyrazole (PubChem CID 65010250) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methyl-3-nitropyrazole.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methyl-3-nitropyrazole
PubChem CID65010250
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Name1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methyl-3-nitropyrazole
SMILESCc1cn(CC2(CBr)CCCCCC2)nc1[N+](=O)[O-]
InChIInChI=1S/C13H20BrN3O2/c1-11-8-16(15-12(11)17(18)19)10-13(9-14)6-4-2-3-5-7-13/h8H,2-7,9-10H2,1H3
InChIKeyXATKZGKLOAAPIQ-UHFFFAOYSA-N
XLogP3.84
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[[1-(bromomethyl)cycloheptyl]methyl]-4-methyl-3-nitropyrazole?
The IUPAC name of 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methyl-3-nitropyrazole (CID 65010250) is 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methyl-3-nitropyrazole.
What is the SMILES notation for 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methyl-3-nitropyrazole?
The canonical SMILES for 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methyl-3-nitropyrazole is Cc1cn(CC2(CBr)CCCCCC2)nc1[N+](=O)[O-].
What is the InChIKey of 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methyl-3-nitropyrazole?
The InChIKey is XATKZGKLOAAPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-11-8-16(15-12(11)17(18)19)10-13(9-14)6-4-2-3-5-7-13/h8H,2-7,9-10H2,1H3.
What are the key properties of 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methyl-3-nitropyrazole?
1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methyl-3-nitropyrazole has a molecular weight of 330.23 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methyl-3-nitropyrazole is sourced from PubChem (CID 65010250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).