4-bromo-3-(2,6-difluorophenyl)-1-tritylpyrazole

C28H19BrF2N2 — CID 22032496

IUPAC4-bromo-3-(2,6-difluorophenyl)-1-tritylpyrazole
SMILESFc1cccc(F)c1-c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1Br
InChIInChI=1S/C28H19BrF2N2/c29-23-19-33(32-27(23)26-24(30)17-10-18-25(26)31)28(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-19H
InChIKeyIIMJMWIOXSIDOO-UHFFFAOYSA-N
MW501.37 g/mol
LogP7.43
Rot. Bonds5

About 4-bromo-3-(2,6-difluorophenyl)-1-tritylpyrazole

4-bromo-3-(2,6-difluorophenyl)-1-tritylpyrazole (PubChem CID 22032496) has the molecular formula C28H19BrF2N2 and a molecular weight of 501.37 g/mol. Its IUPAC name is 4-bromo-3-(2,6-difluorophenyl)-1-tritylpyrazole.

Molecular Properties

Compound Name4-bromo-3-(2,6-difluorophenyl)-1-tritylpyrazole
PubChem CID22032496
Molecular FormulaC28H19BrF2N2
Molecular Weight501.37 g/mol
Exact Mass500.07
IUPAC Name4-bromo-3-(2,6-difluorophenyl)-1-tritylpyrazole
SMILESFc1cccc(F)c1-c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1Br
InChIInChI=1S/C28H19BrF2N2/c29-23-19-33(32-27(23)26-24(30)17-10-18-25(26)31)28(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-19H
InChIKeyIIMJMWIOXSIDOO-UHFFFAOYSA-N
XLogP7.43
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.37
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Fezolamine
CID 54567
N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline
CID 70692668
N-[[3-(4-fluorophenyl)-1-phenyl-4-pyrazolyl]methyl]-1-phenylmethanamine
CID 1288098
4-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-phenylpyrazole
CID 57394185
N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]aniline
CID 118736303
4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]aniline
CID 118736304
4-bromo-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline
CID 118736305
4-Bromo-1-trityl-1H-pyrazole
CID 10834188
1,3,4-Triphenyl-1H-pyrazole
CID 555882
1-benzyl-4-(3-bromophenyl)-1H-pyrazole
CID 80001504
(Z)-Benzyl({[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-YL]methylidene})amine
CID 1243009
4-[5-(4-Fluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
CID 15890048

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2,6-difluorophenyl)-1-tritylpyrazole?
The IUPAC name of 4-bromo-3-(2,6-difluorophenyl)-1-tritylpyrazole (CID 22032496) is 4-bromo-3-(2,6-difluorophenyl)-1-tritylpyrazole.
What is the SMILES notation for 4-bromo-3-(2,6-difluorophenyl)-1-tritylpyrazole?
The canonical SMILES for 4-bromo-3-(2,6-difluorophenyl)-1-tritylpyrazole is Fc1cccc(F)c1-c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1Br.
What is the InChIKey of 4-bromo-3-(2,6-difluorophenyl)-1-tritylpyrazole?
The InChIKey is IIMJMWIOXSIDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BrF2N2/c29-23-19-33(32-27(23)26-24(30)17-10-18-25(26)31)28(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-19H.
What are the key properties of 4-bromo-3-(2,6-difluorophenyl)-1-tritylpyrazole?
4-bromo-3-(2,6-difluorophenyl)-1-tritylpyrazole has a molecular weight of 501.37 g/mol, XLogP of 7.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2,6-difluorophenyl)-1-tritylpyrazole is sourced from PubChem (CID 22032496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).