2-[1-(cyclobutylmethyl)pyrazol-4-yl]-6-phenylmethoxybenzaldehyde

C22H22N2O2 — CID 172993925

IUPAC2-[1-(cyclobutylmethyl)pyrazol-4-yl]-6-phenylmethoxybenzaldehyde
SMILESO=Cc1c(OCc2ccccc2)cccc1-c1cnn(CC2CCC2)c1
InChIInChI=1S/C22H22N2O2/c25-15-21-20(19-12-23-24(14-19)13-17-8-4-9-17)10-5-11-22(21)26-16-18-6-2-1-3-7-18/h1-3,5-7,10-12,14-15,17H,4,8-9,13,16H2
InChIKeyVPTDRWZYIAINAC-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.74
Rot. Bonds7

About 2-[1-(cyclobutylmethyl)pyrazol-4-yl]-6-phenylmethoxybenzaldehyde

2-[1-(cyclobutylmethyl)pyrazol-4-yl]-6-phenylmethoxybenzaldehyde (PubChem CID 172993925) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[1-(cyclobutylmethyl)pyrazol-4-yl]-6-phenylmethoxybenzaldehyde.

Molecular Properties

Compound Name2-[1-(cyclobutylmethyl)pyrazol-4-yl]-6-phenylmethoxybenzaldehyde
PubChem CID172993925
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name2-[1-(cyclobutylmethyl)pyrazol-4-yl]-6-phenylmethoxybenzaldehyde
SMILESO=Cc1c(OCc2ccccc2)cccc1-c1cnn(CC2CCC2)c1
InChIInChI=1S/C22H22N2O2/c25-15-21-20(19-12-23-24(14-19)13-17-8-4-9-17)10-5-11-22(21)26-16-18-6-2-1-3-7-18/h1-3,5-7,10-12,14-15,17H,4,8-9,13,16H2
InChIKeyVPTDRWZYIAINAC-UHFFFAOYSA-N
XLogP4.74
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.74
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 2-[1-(cyclobutylmethyl)pyrazol-4-yl]-6-phenylmethoxybenzaldehyde?
The IUPAC name of 2-[1-(cyclobutylmethyl)pyrazol-4-yl]-6-phenylmethoxybenzaldehyde (CID 172993925) is 2-[1-(cyclobutylmethyl)pyrazol-4-yl]-6-phenylmethoxybenzaldehyde.
What is the SMILES notation for 2-[1-(cyclobutylmethyl)pyrazol-4-yl]-6-phenylmethoxybenzaldehyde?
The canonical SMILES for 2-[1-(cyclobutylmethyl)pyrazol-4-yl]-6-phenylmethoxybenzaldehyde is O=Cc1c(OCc2ccccc2)cccc1-c1cnn(CC2CCC2)c1.
What is the InChIKey of 2-[1-(cyclobutylmethyl)pyrazol-4-yl]-6-phenylmethoxybenzaldehyde?
The InChIKey is VPTDRWZYIAINAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c25-15-21-20(19-12-23-24(14-19)13-17-8-4-9-17)10-5-11-22(21)26-16-18-6-2-1-3-7-18/h1-3,5-7,10-12,14-15,17H,4,8-9,13,16H2.
What are the key properties of 2-[1-(cyclobutylmethyl)pyrazol-4-yl]-6-phenylmethoxybenzaldehyde?
2-[1-(cyclobutylmethyl)pyrazol-4-yl]-6-phenylmethoxybenzaldehyde has a molecular weight of 346.43 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclobutylmethyl)pyrazol-4-yl]-6-phenylmethoxybenzaldehyde is sourced from PubChem (CID 172993925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).