4-[[4-[[2-(4-formyl-1-phenylpyrazol-3-yl)phenoxy]methyl]triazol-1-yl]methyl]benzoic acid

C27H21N5O4 — CID 133083925

IUPAC4-[[4-[[2-(4-formyl-1-phenylpyrazol-3-yl)phenoxy]methyl]triazol-1-yl]methyl]benzoic acid
SMILESO=Cc1cn(-c2ccccc2)nc1-c1ccccc1OCc1cn(Cc2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C27H21N5O4/c33-17-21-15-32(23-6-2-1-3-7-23)29-26(21)24-8-4-5-9-25(24)36-18-22-16-31(30-28-22)14-19-10-12-20(13-11-19)27(34)35/h1-13,15-17H,14,18H2,(H,34,35)
InChIKeyOSMUMNGCHUCWIW-UHFFFAOYSA-N
MW479.50 g/mol
LogP4.27
Rot. Bonds9

About 4-[[4-[[2-(4-formyl-1-phenylpyrazol-3-yl)phenoxy]methyl]triazol-1-yl]methyl]benzoic acid

4-[[4-[[2-(4-formyl-1-phenylpyrazol-3-yl)phenoxy]methyl]triazol-1-yl]methyl]benzoic acid (PubChem CID 133083925) has the molecular formula C27H21N5O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is 4-[[4-[[2-(4-formyl-1-phenylpyrazol-3-yl)phenoxy]methyl]triazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[2-(4-formyl-1-phenylpyrazol-3-yl)phenoxy]methyl]triazol-1-yl]methyl]benzoic acid
PubChem CID133083925
Molecular FormulaC27H21N5O4
Molecular Weight479.50 g/mol
Exact Mass479.16
IUPAC Name4-[[4-[[2-(4-formyl-1-phenylpyrazol-3-yl)phenoxy]methyl]triazol-1-yl]methyl]benzoic acid
SMILESO=Cc1cn(-c2ccccc2)nc1-c1ccccc1OCc1cn(Cc2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C27H21N5O4/c33-17-21-15-32(23-6-2-1-3-7-23)29-26(21)24-8-4-5-9-25(24)36-18-22-16-31(30-28-22)14-19-10-12-20(13-11-19)27(34)35/h1-13,15-17H,14,18H2,(H,34,35)
InChIKeyOSMUMNGCHUCWIW-UHFFFAOYSA-N
XLogP4.27
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-phenyltriazol-4-yl)methoxy]benzaldehyde
CID 139267105
[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-phenylmethanone
CID 134818047
4-[(1-benzyltriazol-4-yl)methoxy]-3-ethoxybenzaldehyde
CID 83525282
N-[3-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-2-pyridinyl]benzamide
CID 155816547
1-benzyl-4-[(2-bromophenoxy)methyl]triazole
CID 132505108
(1-benzyltriazol-4-yl)methyl benzoate
CID 16745949
3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde
CID 139593977
(E)-1-[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one
CID 85468959
4-[[4-[3-(2-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzamide
CID 112827519
4-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methyl]benzoic acid
CID 90468355
3-(4-acetylphenyl)-1-phenylpyrazole-4-carbaldehyde
CID 152594279
1-phenyl-3-pyridin-2-ylpyrazole-4-carbaldehyde
CID 2316430

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-(4-formyl-1-phenylpyrazol-3-yl)phenoxy]methyl]triazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[2-(4-formyl-1-phenylpyrazol-3-yl)phenoxy]methyl]triazol-1-yl]methyl]benzoic acid (CID 133083925) is 4-[[4-[[2-(4-formyl-1-phenylpyrazol-3-yl)phenoxy]methyl]triazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[2-(4-formyl-1-phenylpyrazol-3-yl)phenoxy]methyl]triazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[2-(4-formyl-1-phenylpyrazol-3-yl)phenoxy]methyl]triazol-1-yl]methyl]benzoic acid is O=Cc1cn(-c2ccccc2)nc1-c1ccccc1OCc1cn(Cc2ccc(C(=O)O)cc2)nn1.
What is the InChIKey of 4-[[4-[[2-(4-formyl-1-phenylpyrazol-3-yl)phenoxy]methyl]triazol-1-yl]methyl]benzoic acid?
The InChIKey is OSMUMNGCHUCWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O4/c33-17-21-15-32(23-6-2-1-3-7-23)29-26(21)24-8-4-5-9-25(24)36-18-22-16-31(30-28-22)14-19-10-12-20(13-11-19)27(34)35/h1-13,15-17H,14,18H2,(H,34,35).
What are the key properties of 4-[[4-[[2-(4-formyl-1-phenylpyrazol-3-yl)phenoxy]methyl]triazol-1-yl]methyl]benzoic acid?
4-[[4-[[2-(4-formyl-1-phenylpyrazol-3-yl)phenoxy]methyl]triazol-1-yl]methyl]benzoic acid has a molecular weight of 479.50 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[2-(4-formyl-1-phenylpyrazol-3-yl)phenoxy]methyl]triazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 133083925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).