2-(1-hexylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde

C23H26N2O2 — CID 172993928

IUPAC2-(1-hexylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde
SMILESCCCCCCn1cc(-c2cccc(OCc3ccccc3)c2C=O)cn1
InChIInChI=1S/C23H26N2O2/c1-2-3-4-8-14-25-16-20(15-24-25)21-12-9-13-23(22(21)17-26)27-18-19-10-6-5-7-11-19/h5-7,9-13,15-17H,2-4,8,14,18H2,1H3
InChIKeyVDCKNUCFWJEKFP-UHFFFAOYSA-N
MW362.47 g/mol
LogP5.52
Rot. Bonds10

About 2-(1-hexylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde

2-(1-hexylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde (PubChem CID 172993928) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-(1-hexylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde.

Molecular Properties

Compound Name2-(1-hexylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde
PubChem CID172993928
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name2-(1-hexylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde
SMILESCCCCCCn1cc(-c2cccc(OCc3ccccc3)c2C=O)cn1
InChIInChI=1S/C23H26N2O2/c1-2-3-4-8-14-25-16-20(15-24-25)21-12-9-13-23(22(21)17-26)27-18-19-10-6-5-7-11-19/h5-7,9-13,15-17H,2-4,8,14,18H2,1H3
InChIKeyVDCKNUCFWJEKFP-UHFFFAOYSA-N
XLogP5.52
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hexylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde?
The IUPAC name of 2-(1-hexylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde (CID 172993928) is 2-(1-hexylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde.
What is the SMILES notation for 2-(1-hexylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde?
The canonical SMILES for 2-(1-hexylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde is CCCCCCn1cc(-c2cccc(OCc3ccccc3)c2C=O)cn1.
What is the InChIKey of 2-(1-hexylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde?
The InChIKey is VDCKNUCFWJEKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-2-3-4-8-14-25-16-20(15-24-25)21-12-9-13-23(22(21)17-26)27-18-19-10-6-5-7-11-19/h5-7,9-13,15-17H,2-4,8,14,18H2,1H3.
What are the key properties of 2-(1-hexylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde?
2-(1-hexylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde has a molecular weight of 362.47 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hexylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde is sourced from PubChem (CID 172993928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).