1-(2-bromophenyl)-3-cycloheptylpyrazole-4-carbaldehyde

C17H19BrN2O — CID 104508673

IUPAC1-(2-bromophenyl)-3-cycloheptylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccccc2Br)nc1C1CCCCCC1
InChIInChI=1S/C17H19BrN2O/c18-15-9-5-6-10-16(15)20-11-14(12-21)17(19-20)13-7-3-1-2-4-8-13/h5-6,9-13H,1-4,7-8H2
InChIKeyGHMGQYVWWWDJGK-UHFFFAOYSA-N
MW347.26 g/mol
LogP4.89
Rot. Bonds3

About 1-(2-bromophenyl)-3-cycloheptylpyrazole-4-carbaldehyde

1-(2-bromophenyl)-3-cycloheptylpyrazole-4-carbaldehyde (PubChem CID 104508673) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-cycloheptylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-cycloheptylpyrazole-4-carbaldehyde
PubChem CID104508673
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name1-(2-bromophenyl)-3-cycloheptylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccccc2Br)nc1C1CCCCCC1
InChIInChI=1S/C17H19BrN2O/c18-15-9-5-6-10-16(15)20-11-14(12-21)17(19-20)13-7-3-1-2-4-8-13/h5-6,9-13H,1-4,7-8H2
InChIKeyGHMGQYVWWWDJGK-UHFFFAOYSA-N
XLogP4.89
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-cycloheptylpyrazole-4-carbaldehyde?
The IUPAC name of 1-(2-bromophenyl)-3-cycloheptylpyrazole-4-carbaldehyde (CID 104508673) is 1-(2-bromophenyl)-3-cycloheptylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(2-bromophenyl)-3-cycloheptylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-(2-bromophenyl)-3-cycloheptylpyrazole-4-carbaldehyde is O=Cc1cn(-c2ccccc2Br)nc1C1CCCCCC1.
What is the InChIKey of 1-(2-bromophenyl)-3-cycloheptylpyrazole-4-carbaldehyde?
The InChIKey is GHMGQYVWWWDJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O/c18-15-9-5-6-10-16(15)20-11-14(12-21)17(19-20)13-7-3-1-2-4-8-13/h5-6,9-13H,1-4,7-8H2.
What are the key properties of 1-(2-bromophenyl)-3-cycloheptylpyrazole-4-carbaldehyde?
1-(2-bromophenyl)-3-cycloheptylpyrazole-4-carbaldehyde has a molecular weight of 347.26 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-cycloheptylpyrazole-4-carbaldehyde is sourced from PubChem (CID 104508673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).