2-[(1,3,4-triphenylpyrazol-5-yl)iminomethyl]phenol

C28H21N3O — CID 3313085

IUPAC2-[(1,3,4-triphenylpyrazol-5-yl)iminomethyl]phenol
SMILESOc1ccccc1C=Nc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C28H21N3O/c32-25-19-11-10-16-23(25)20-29-28-26(21-12-4-1-5-13-21)27(22-14-6-2-7-15-22)30-31(28)24-17-8-3-9-18-24/h1-20,32H
InChIKeySQJDKYRAPCNDFI-UHFFFAOYSA-N
MW415.50 g/mol
LogP6.66
Rot. Bonds5

About 2-[(1,3,4-triphenylpyrazol-5-yl)iminomethyl]phenol

2-[(1,3,4-triphenylpyrazol-5-yl)iminomethyl]phenol (PubChem CID 3313085) has the molecular formula C28H21N3O and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-[(1,3,4-triphenylpyrazol-5-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2-[(1,3,4-triphenylpyrazol-5-yl)iminomethyl]phenol
PubChem CID3313085
Molecular FormulaC28H21N3O
Molecular Weight415.50 g/mol
Exact Mass415.17
IUPAC Name2-[(1,3,4-triphenylpyrazol-5-yl)iminomethyl]phenol
SMILESOc1ccccc1C=Nc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C28H21N3O/c32-25-19-11-10-16-23(25)20-29-28-26(21-12-4-1-5-13-21)27(22-14-6-2-7-15-22)30-31(28)24-17-8-3-9-18-24/h1-20,32H
InChIKeySQJDKYRAPCNDFI-UHFFFAOYSA-N
XLogP6.66
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,3,4-triphenylpyrazole-5-carboxylic acid
CID 15566290
2-[(3,4,5-triphenylphenyl)iminomethyl]phenol
CID 136859493
5-methyl-1,3,4-triphenylpyrazole
CID 1202580
N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 135688694
2-[(2-hydroxyphenyl)methylideneamino]-6-phenylphenol
CID 136888505
palladium;bis(2-(phenyliminomethyl)phenol)
CID 162453521
2-[(E)-(3-phenyl-1-benzothiophen-2-yl)iminomethyl]phenol
CID 137103679
2-[[4-(4-phenylpiperazin-1-yl)phenyl]iminomethyl]phenol
CID 3056190
2-[[4-[4-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]phenyl]phenyl]iminomethyl]phenol
CID 3900677
2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]-4-nitrophenol
CID 4520619
N-[4-(3,4-dimethoxyphenyl)-1,3-diphenylpyrazol-5-yl]-1-morpholin-4-ylmethanimine
CID 3477339
2-[[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]iminomethyl]phenol
CID 1040296

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3,4-triphenylpyrazol-5-yl)iminomethyl]phenol?
The IUPAC name of 2-[(1,3,4-triphenylpyrazol-5-yl)iminomethyl]phenol (CID 3313085) is 2-[(1,3,4-triphenylpyrazol-5-yl)iminomethyl]phenol.
What is the SMILES notation for 2-[(1,3,4-triphenylpyrazol-5-yl)iminomethyl]phenol?
The canonical SMILES for 2-[(1,3,4-triphenylpyrazol-5-yl)iminomethyl]phenol is Oc1ccccc1C=Nc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of 2-[(1,3,4-triphenylpyrazol-5-yl)iminomethyl]phenol?
The InChIKey is SQJDKYRAPCNDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O/c32-25-19-11-10-16-23(25)20-29-28-26(21-12-4-1-5-13-21)27(22-14-6-2-7-15-22)30-31(28)24-17-8-3-9-18-24/h1-20,32H.
What are the key properties of 2-[(1,3,4-triphenylpyrazol-5-yl)iminomethyl]phenol?
2-[(1,3,4-triphenylpyrazol-5-yl)iminomethyl]phenol has a molecular weight of 415.50 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3,4-triphenylpyrazol-5-yl)iminomethyl]phenol is sourced from PubChem (CID 3313085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).