5-[(1,3-diphenylpyrazol-5-yl)-difluoromethyl]-1,3-diphenylpyrazole

C31H22F2N4 — CID 12640730

IUPAC5-[(1,3-diphenylpyrazol-5-yl)-difluoromethyl]-1,3-diphenylpyrazole
SMILESFC(F)(c1cc(-c2ccccc2)nn1-c1ccccc1)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C31H22F2N4/c32-31(33,29-21-27(23-13-5-1-6-14-23)34-36(29)25-17-9-3-10-18-25)30-22-28(24-15-7-2-8-16-24)35-37(30)26-19-11-4-12-20-26/h1-22H
InChIKeyDFSOGEIJBDGYIT-UHFFFAOYSA-N
MW488.54 g/mol
LogP7.53
Rot. Bonds6

About 5-[(1,3-diphenylpyrazol-5-yl)-difluoromethyl]-1,3-diphenylpyrazole

5-[(1,3-diphenylpyrazol-5-yl)-difluoromethyl]-1,3-diphenylpyrazole (PubChem CID 12640730) has the molecular formula C31H22F2N4 and a molecular weight of 488.54 g/mol. Its IUPAC name is 5-[(1,3-diphenylpyrazol-5-yl)-difluoromethyl]-1,3-diphenylpyrazole.

Molecular Properties

Compound Name5-[(1,3-diphenylpyrazol-5-yl)-difluoromethyl]-1,3-diphenylpyrazole
PubChem CID12640730
Molecular FormulaC31H22F2N4
Molecular Weight488.54 g/mol
Exact Mass488.18
IUPAC Name5-[(1,3-diphenylpyrazol-5-yl)-difluoromethyl]-1,3-diphenylpyrazole
SMILESFC(F)(c1cc(-c2ccccc2)nn1-c1ccccc1)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C31H22F2N4/c32-31(33,29-21-27(23-13-5-1-6-14-23)34-36(29)25-17-9-3-10-18-25)30-22-28(24-15-7-2-8-16-24)35-37(30)26-19-11-4-12-20-26/h1-22H
InChIKeyDFSOGEIJBDGYIT-UHFFFAOYSA-N
XLogP7.53
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-diphenylpyrazol-5-yl)-difluoromethyl]-1,3-diphenylpyrazole?
The IUPAC name of 5-[(1,3-diphenylpyrazol-5-yl)-difluoromethyl]-1,3-diphenylpyrazole (CID 12640730) is 5-[(1,3-diphenylpyrazol-5-yl)-difluoromethyl]-1,3-diphenylpyrazole.
What is the SMILES notation for 5-[(1,3-diphenylpyrazol-5-yl)-difluoromethyl]-1,3-diphenylpyrazole?
The canonical SMILES for 5-[(1,3-diphenylpyrazol-5-yl)-difluoromethyl]-1,3-diphenylpyrazole is FC(F)(c1cc(-c2ccccc2)nn1-c1ccccc1)c1cc(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of 5-[(1,3-diphenylpyrazol-5-yl)-difluoromethyl]-1,3-diphenylpyrazole?
The InChIKey is DFSOGEIJBDGYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2N4/c32-31(33,29-21-27(23-13-5-1-6-14-23)34-36(29)25-17-9-3-10-18-25)30-22-28(24-15-7-2-8-16-24)35-37(30)26-19-11-4-12-20-26/h1-22H.
What are the key properties of 5-[(1,3-diphenylpyrazol-5-yl)-difluoromethyl]-1,3-diphenylpyrazole?
5-[(1,3-diphenylpyrazol-5-yl)-difluoromethyl]-1,3-diphenylpyrazole has a molecular weight of 488.54 g/mol, XLogP of 7.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-diphenylpyrazol-5-yl)-difluoromethyl]-1,3-diphenylpyrazole is sourced from PubChem (CID 12640730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).