4-(5-fluoro-2-imidazol-1-ylphenyl)-3-(trifluoromethyl)-1-tritylpyrazole

C32H22F4N4 — CID 90992525

IUPAC4-(5-fluoro-2-imidazol-1-ylphenyl)-3-(trifluoromethyl)-1-tritylpyrazole
SMILESFc1ccc(-n2ccnc2)c(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)nc2C(F)(F)F)c1
InChIInChI=1S/C32H22F4N4/c33-26-16-17-29(39-19-18-37-22-39)27(20-26)28-21-40(38-30(28)32(34,35)36)31(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-22H
InChIKeyWCCOEVABYIRNHW-UHFFFAOYSA-N
MW538.55 g/mol
LogP7.73
Rot. Bonds6

About 4-(5-fluoro-2-imidazol-1-ylphenyl)-3-(trifluoromethyl)-1-tritylpyrazole

4-(5-fluoro-2-imidazol-1-ylphenyl)-3-(trifluoromethyl)-1-tritylpyrazole (PubChem CID 90992525) has the molecular formula C32H22F4N4 and a molecular weight of 538.55 g/mol. Its IUPAC name is 4-(5-fluoro-2-imidazol-1-ylphenyl)-3-(trifluoromethyl)-1-tritylpyrazole.

Molecular Properties

Compound Name4-(5-fluoro-2-imidazol-1-ylphenyl)-3-(trifluoromethyl)-1-tritylpyrazole
PubChem CID90992525
Molecular FormulaC32H22F4N4
Molecular Weight538.55 g/mol
Exact Mass538.18
IUPAC Name4-(5-fluoro-2-imidazol-1-ylphenyl)-3-(trifluoromethyl)-1-tritylpyrazole
SMILESFc1ccc(-n2ccnc2)c(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)nc2C(F)(F)F)c1
InChIInChI=1S/C32H22F4N4/c33-26-16-17-29(39-19-18-37-22-39)27(20-26)28-21-40(38-30(28)32(34,35)36)31(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-22H
InChIKeyWCCOEVABYIRNHW-UHFFFAOYSA-N
XLogP7.73
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

Tegobuvir
CID 23649154
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methyl-3-(1-(2-phenylpropan-2-yl)-1H-imidazol-4-yl)-1H-pyrazole
CID 11755189
5-[4-[[4-(2-Fluorophenyl)triazol-1-yl]methyl]phenyl]pyrimidine
CID 155527350
N-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(4-methyl-1H-imidazol-2-yl)ethanamine
CID 16192409
1-[[1-(3,4-Difluorophenyl)triazol-4-yl]methyl]-2-(3-fluorophenyl)benzimidazole
CID 25169392
1-[[1-(2,4-Difluorophenyl)triazol-4-yl]methyl]-2-(3-fluorophenyl)benzimidazole
CID 25169394
5-[[5-[2,4-Bis(trifluoromethyl)phenyl]-2-pyridyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazine
CID 44217079
5-[[6-[2,4-Bis(trifluoromethyl)phenyl]-3-pyridyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazine
CID 44217080
5-[[4-[2,4-Bis(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazine
CID 44217578
Antihistamine-1
CID 45272895
US9790203, Example 7
CID 76283147
6-fluoro-5-[1-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
CID 122650378

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-imidazol-1-ylphenyl)-3-(trifluoromethyl)-1-tritylpyrazole?
The IUPAC name of 4-(5-fluoro-2-imidazol-1-ylphenyl)-3-(trifluoromethyl)-1-tritylpyrazole (CID 90992525) is 4-(5-fluoro-2-imidazol-1-ylphenyl)-3-(trifluoromethyl)-1-tritylpyrazole.
What is the SMILES notation for 4-(5-fluoro-2-imidazol-1-ylphenyl)-3-(trifluoromethyl)-1-tritylpyrazole?
The canonical SMILES for 4-(5-fluoro-2-imidazol-1-ylphenyl)-3-(trifluoromethyl)-1-tritylpyrazole is Fc1ccc(-n2ccnc2)c(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)nc2C(F)(F)F)c1.
What is the InChIKey of 4-(5-fluoro-2-imidazol-1-ylphenyl)-3-(trifluoromethyl)-1-tritylpyrazole?
The InChIKey is WCCOEVABYIRNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F4N4/c33-26-16-17-29(39-19-18-37-22-39)27(20-26)28-21-40(38-30(28)32(34,35)36)31(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-22H.
What are the key properties of 4-(5-fluoro-2-imidazol-1-ylphenyl)-3-(trifluoromethyl)-1-tritylpyrazole?
4-(5-fluoro-2-imidazol-1-ylphenyl)-3-(trifluoromethyl)-1-tritylpyrazole has a molecular weight of 538.55 g/mol, XLogP of 7.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-imidazol-1-ylphenyl)-3-(trifluoromethyl)-1-tritylpyrazole is sourced from PubChem (CID 90992525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).