1-[3,5-bis(4-fluoro-3,5-diphenylpyrazol-1-yl)phenyl]-4-fluoro-3,5-diphenylpyrazole

C51H33F3N6 — CID 71407068

IUPAC1-[3,5-bis(4-fluoro-3,5-diphenylpyrazol-1-yl)phenyl]-4-fluoro-3,5-diphenylpyrazole
SMILESFc1c(-c2ccccc2)nn(-c2cc(-n3nc(-c4ccccc4)c(F)c3-c3ccccc3)cc(-n3nc(-c4ccccc4)c(F)c3-c3ccccc3)c2)c1-c1ccccc1
InChIInChI=1S/C51H33F3N6/c52-43-46(34-19-7-1-8-20-34)55-58(49(43)37-25-13-4-14-26-37)40-31-41(59-50(38-27-15-5-16-28-38)44(53)47(56-59)35-21-9-2-10-22-35)33-42(32-40)60-51(39-29-17-6-18-30-39)45(54)48(57-60)36-23-11-3-12-24-36/h1-33H
InChIKeyRGJJVYYISPBDFV-UHFFFAOYSA-N
MW786.86 g/mol
LogP12.66
Rot. Bonds9

About 1-[3,5-bis(4-fluoro-3,5-diphenylpyrazol-1-yl)phenyl]-4-fluoro-3,5-diphenylpyrazole

1-[3,5-bis(4-fluoro-3,5-diphenylpyrazol-1-yl)phenyl]-4-fluoro-3,5-diphenylpyrazole (PubChem CID 71407068) has the molecular formula C51H33F3N6 and a molecular weight of 786.86 g/mol. Its IUPAC name is 1-[3,5-bis(4-fluoro-3,5-diphenylpyrazol-1-yl)phenyl]-4-fluoro-3,5-diphenylpyrazole.

Molecular Properties

Compound Name1-[3,5-bis(4-fluoro-3,5-diphenylpyrazol-1-yl)phenyl]-4-fluoro-3,5-diphenylpyrazole
PubChem CID71407068
Molecular FormulaC51H33F3N6
Molecular Weight786.86 g/mol
Exact Mass786.27
IUPAC Name1-[3,5-bis(4-fluoro-3,5-diphenylpyrazol-1-yl)phenyl]-4-fluoro-3,5-diphenylpyrazole
SMILESFc1c(-c2ccccc2)nn(-c2cc(-n3nc(-c4ccccc4)c(F)c3-c3ccccc3)cc(-n3nc(-c4ccccc4)c(F)c3-c3ccccc3)c2)c1-c1ccccc1
InChIInChI=1S/C51H33F3N6/c52-43-46(34-19-7-1-8-20-34)55-58(49(43)37-25-13-4-14-26-37)40-31-41(59-50(38-27-15-5-16-28-38)44(53)47(56-59)35-21-9-2-10-22-35)33-42(32-40)60-51(39-29-17-6-18-30-39)45(54)48(57-60)36-23-11-3-12-24-36/h1-33H
InChIKeyRGJJVYYISPBDFV-UHFFFAOYSA-N
XLogP12.66
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.86
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(4-fluoro-3,5-diphenylpyrazol-1-yl)phenyl]-4-fluoro-3,5-diphenylpyrazole?
The IUPAC name of 1-[3,5-bis(4-fluoro-3,5-diphenylpyrazol-1-yl)phenyl]-4-fluoro-3,5-diphenylpyrazole (CID 71407068) is 1-[3,5-bis(4-fluoro-3,5-diphenylpyrazol-1-yl)phenyl]-4-fluoro-3,5-diphenylpyrazole.
What is the SMILES notation for 1-[3,5-bis(4-fluoro-3,5-diphenylpyrazol-1-yl)phenyl]-4-fluoro-3,5-diphenylpyrazole?
The canonical SMILES for 1-[3,5-bis(4-fluoro-3,5-diphenylpyrazol-1-yl)phenyl]-4-fluoro-3,5-diphenylpyrazole is Fc1c(-c2ccccc2)nn(-c2cc(-n3nc(-c4ccccc4)c(F)c3-c3ccccc3)cc(-n3nc(-c4ccccc4)c(F)c3-c3ccccc3)c2)c1-c1ccccc1.
What is the InChIKey of 1-[3,5-bis(4-fluoro-3,5-diphenylpyrazol-1-yl)phenyl]-4-fluoro-3,5-diphenylpyrazole?
The InChIKey is RGJJVYYISPBDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33F3N6/c52-43-46(34-19-7-1-8-20-34)55-58(49(43)37-25-13-4-14-26-37)40-31-41(59-50(38-27-15-5-16-28-38)44(53)47(56-59)35-21-9-2-10-22-35)33-42(32-40)60-51(39-29-17-6-18-30-39)45(54)48(57-60)36-23-11-3-12-24-36/h1-33H.
What are the key properties of 1-[3,5-bis(4-fluoro-3,5-diphenylpyrazol-1-yl)phenyl]-4-fluoro-3,5-diphenylpyrazole?
1-[3,5-bis(4-fluoro-3,5-diphenylpyrazol-1-yl)phenyl]-4-fluoro-3,5-diphenylpyrazole has a molecular weight of 786.86 g/mol, XLogP of 12.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(4-fluoro-3,5-diphenylpyrazol-1-yl)phenyl]-4-fluoro-3,5-diphenylpyrazole is sourced from PubChem (CID 71407068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).