3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde

C26H21N5O3 — CID 139593977

IUPAC3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2cnnn2Cc2ccccc2)cc1O
InChIInChI=1S/C26H21N5O3/c32-17-20-16-30(21-9-5-2-6-10-21)28-26(20)24-12-11-23(13-25(24)33)34-18-22-14-27-29-31(22)15-19-7-3-1-4-8-19/h1-14,16-17,33H,15,18H2
InChIKeyLXDUHEDRTXCPFX-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.28
Rot. Bonds8

About 3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde

3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde (PubChem CID 139593977) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde
PubChem CID139593977
Molecular FormulaC26H21N5O3
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC Name3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2cnnn2Cc2ccccc2)cc1O
InChIInChI=1S/C26H21N5O3/c32-17-20-16-30(21-9-5-2-6-10-21)28-26(20)24-12-11-23(13-25(24)33)34-18-22-14-27-29-31(22)15-19-7-3-1-4-8-19/h1-14,16-17,33H,15,18H2
InChIKeyLXDUHEDRTXCPFX-UHFFFAOYSA-N
XLogP4.28
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde (CID 139593977) is 3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde is O=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2cnnn2Cc2ccccc2)cc1O.
What is the InChIKey of 3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is LXDUHEDRTXCPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3/c32-17-20-16-30(21-9-5-2-6-10-21)28-26(20)24-12-11-23(13-25(24)33)34-18-22-14-27-29-31(22)15-19-7-3-1-4-8-19/h1-14,16-17,33H,15,18H2.
What are the key properties of 3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde?
3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 451.49 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 139593977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).