1-(4-bromo-2-methylphenyl)-3-cyclohexylpyrazole-4-carbaldehyde

C17H19BrN2O — CID 104508751

IUPAC1-(4-bromo-2-methylphenyl)-3-cyclohexylpyrazole-4-carbaldehyde
SMILESCc1cc(Br)ccc1-n1cc(C=O)c(C2CCCCC2)n1
InChIInChI=1S/C17H19BrN2O/c1-12-9-15(18)7-8-16(12)20-10-14(11-21)17(19-20)13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3
InChIKeyVGWYTTDTSKCXIN-UHFFFAOYSA-N
MW347.26 g/mol
LogP4.80
Rot. Bonds3

About 1-(4-bromo-2-methylphenyl)-3-cyclohexylpyrazole-4-carbaldehyde

1-(4-bromo-2-methylphenyl)-3-cyclohexylpyrazole-4-carbaldehyde (PubChem CID 104508751) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-cyclohexylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-cyclohexylpyrazole-4-carbaldehyde
PubChem CID104508751
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name1-(4-bromo-2-methylphenyl)-3-cyclohexylpyrazole-4-carbaldehyde
SMILESCc1cc(Br)ccc1-n1cc(C=O)c(C2CCCCC2)n1
InChIInChI=1S/C17H19BrN2O/c1-12-9-15(18)7-8-16(12)20-10-14(11-21)17(19-20)13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3
InChIKeyVGWYTTDTSKCXIN-UHFFFAOYSA-N
XLogP4.80
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 ≤ 54.80
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-(4-bromo-2-methylphenyl)-3-cyclohexylpyrazole-4-carbaldehyde?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-cyclohexylpyrazole-4-carbaldehyde (CID 104508751) is 1-(4-bromo-2-methylphenyl)-3-cyclohexylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-cyclohexylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-cyclohexylpyrazole-4-carbaldehyde is Cc1cc(Br)ccc1-n1cc(C=O)c(C2CCCCC2)n1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-cyclohexylpyrazole-4-carbaldehyde?
The InChIKey is VGWYTTDTSKCXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O/c1-12-9-15(18)7-8-16(12)20-10-14(11-21)17(19-20)13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-cyclohexylpyrazole-4-carbaldehyde?
1-(4-bromo-2-methylphenyl)-3-cyclohexylpyrazole-4-carbaldehyde has a molecular weight of 347.26 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-3-cyclohexylpyrazole-4-carbaldehyde is sourced from PubChem (CID 104508751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).