5-(1-butylpyrazol-4-yl)-3-methyl-2-phenylmethoxybenzaldehyde

C22H24N2O2 — CID 171919696

IUPAC5-(1-butylpyrazol-4-yl)-3-methyl-2-phenylmethoxybenzaldehyde
SMILESCCCCn1cc(-c2cc(C)c(OCc3ccccc3)c(C=O)c2)cn1
InChIInChI=1S/C22H24N2O2/c1-3-4-10-24-14-21(13-23-24)19-11-17(2)22(20(12-19)15-25)26-16-18-8-6-5-7-9-18/h5-9,11-15H,3-4,10,16H2,1-2H3
InChIKeyXIDFFYVAYMESQS-UHFFFAOYSA-N
MW348.45 g/mol
LogP5.05
Rot. Bonds8

About 5-(1-butylpyrazol-4-yl)-3-methyl-2-phenylmethoxybenzaldehyde

5-(1-butylpyrazol-4-yl)-3-methyl-2-phenylmethoxybenzaldehyde (PubChem CID 171919696) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 5-(1-butylpyrazol-4-yl)-3-methyl-2-phenylmethoxybenzaldehyde.

Molecular Properties

Compound Name5-(1-butylpyrazol-4-yl)-3-methyl-2-phenylmethoxybenzaldehyde
PubChem CID171919696
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name5-(1-butylpyrazol-4-yl)-3-methyl-2-phenylmethoxybenzaldehyde
SMILESCCCCn1cc(-c2cc(C)c(OCc3ccccc3)c(C=O)c2)cn1
InChIInChI=1S/C22H24N2O2/c1-3-4-10-24-14-21(13-23-24)19-11-17(2)22(20(12-19)15-25)26-16-18-8-6-5-7-9-18/h5-9,11-15H,3-4,10,16H2,1-2H3
InChIKeyXIDFFYVAYMESQS-UHFFFAOYSA-N
XLogP5.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.45
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-butylpyrazol-4-yl)-3-methyl-2-phenylmethoxybenzaldehyde?
The IUPAC name of 5-(1-butylpyrazol-4-yl)-3-methyl-2-phenylmethoxybenzaldehyde (CID 171919696) is 5-(1-butylpyrazol-4-yl)-3-methyl-2-phenylmethoxybenzaldehyde.
What is the SMILES notation for 5-(1-butylpyrazol-4-yl)-3-methyl-2-phenylmethoxybenzaldehyde?
The canonical SMILES for 5-(1-butylpyrazol-4-yl)-3-methyl-2-phenylmethoxybenzaldehyde is CCCCn1cc(-c2cc(C)c(OCc3ccccc3)c(C=O)c2)cn1.
What is the InChIKey of 5-(1-butylpyrazol-4-yl)-3-methyl-2-phenylmethoxybenzaldehyde?
The InChIKey is XIDFFYVAYMESQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-3-4-10-24-14-21(13-23-24)19-11-17(2)22(20(12-19)15-25)26-16-18-8-6-5-7-9-18/h5-9,11-15H,3-4,10,16H2,1-2H3.
What are the key properties of 5-(1-butylpyrazol-4-yl)-3-methyl-2-phenylmethoxybenzaldehyde?
5-(1-butylpyrazol-4-yl)-3-methyl-2-phenylmethoxybenzaldehyde has a molecular weight of 348.45 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-butylpyrazol-4-yl)-3-methyl-2-phenylmethoxybenzaldehyde is sourced from PubChem (CID 171919696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).