3-cycloheptyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde

C18H22N2O — CID 104508632

IUPAC3-cycloheptyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde
SMILESCc1ccc(-n2cc(C=O)c(C3CCCCCC3)n2)cc1
InChIInChI=1S/C18H22N2O/c1-14-8-10-17(11-9-14)20-12-16(13-21)18(19-20)15-6-4-2-3-5-7-15/h8-13,15H,2-7H2,1H3
InChIKeyXHGDUBRRHHSYCS-UHFFFAOYSA-N
MW282.39 g/mol
LogP4.43
Rot. Bonds3

About 3-cycloheptyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde

3-cycloheptyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde (PubChem CID 104508632) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 3-cycloheptyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-cycloheptyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde
PubChem CID104508632
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name3-cycloheptyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde
SMILESCc1ccc(-n2cc(C=O)c(C3CCCCCC3)n2)cc1
InChIInChI=1S/C18H22N2O/c1-14-8-10-17(11-9-14)20-12-16(13-21)18(19-20)15-6-4-2-3-5-7-15/h8-13,15H,2-7H2,1H3
InChIKeyXHGDUBRRHHSYCS-UHFFFAOYSA-N
XLogP4.43
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 54.43
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 3-cycloheptyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-cycloheptyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde (CID 104508632) is 3-cycloheptyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-cycloheptyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-cycloheptyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde is Cc1ccc(-n2cc(C=O)c(C3CCCCCC3)n2)cc1.
What is the InChIKey of 3-cycloheptyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
The InChIKey is XHGDUBRRHHSYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-14-8-10-17(11-9-14)20-12-16(13-21)18(19-20)15-6-4-2-3-5-7-15/h8-13,15H,2-7H2,1H3.
What are the key properties of 3-cycloheptyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
3-cycloheptyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde has a molecular weight of 282.39 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 104508632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).