4-[4-[3,5-bis[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3H-pyrazole

C33H12F12N6 — CID 163870375

IUPAC4-[4-[3,5-bis[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3H-pyrazole
SMILESFc1c(F)c(-c2cc(-c3c(F)c(F)c(-c4cn[nH]c4)c(F)c3F)cc(-c3c(F)c(F)c(-c4cn[nH]c4)c(F)c3F)c2)c(F)c(F)c1C1=CN=NC1
InChIInChI=1S/C33H12F12N6/c34-22-16(23(35)29(41)19(28(22)40)13-4-46-47-5-13)10-1-11(17-24(36)30(42)20(31(43)25(17)37)14-6-48-49-7-14)3-12(2-10)18-26(38)32(44)21(33(45)27(18)39)15-8-50-51-9-15/h1-8H,9H2,(H,46,47)(H,48,49)
InChIKeyJMIBIYGICAXKGU-UHFFFAOYSA-N
MW720.48 g/mol
LogP9.94
Rot. Bonds6

About 4-[4-[3,5-bis[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3H-pyrazole

4-[4-[3,5-bis[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3H-pyrazole (PubChem CID 163870375) has the molecular formula C33H12F12N6 and a molecular weight of 720.48 g/mol. Its IUPAC name is 4-[4-[3,5-bis[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3H-pyrazole.

Molecular Properties

Compound Name4-[4-[3,5-bis[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3H-pyrazole
PubChem CID163870375
Molecular FormulaC33H12F12N6
Molecular Weight720.48 g/mol
Exact Mass720.09
IUPAC Name4-[4-[3,5-bis[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3H-pyrazole
SMILESFc1c(F)c(-c2cc(-c3c(F)c(F)c(-c4cn[nH]c4)c(F)c3F)cc(-c3c(F)c(F)c(-c4cn[nH]c4)c(F)c3F)c2)c(F)c(F)c1C1=CN=NC1
InChIInChI=1S/C33H12F12N6/c34-22-16(23(35)29(41)19(28(22)40)13-4-46-47-5-13)10-1-11(17-24(36)30(42)20(31(43)25(17)37)14-6-48-49-7-14)3-12(2-10)18-26(38)32(44)21(33(45)27(18)39)15-8-50-51-9-15/h1-8H,9H2,(H,46,47)(H,48,49)
InChIKeyJMIBIYGICAXKGU-UHFFFAOYSA-N
XLogP9.94
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.48
LogP ≤ 59.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,5-bis[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3H-pyrazole?
The IUPAC name of 4-[4-[3,5-bis[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3H-pyrazole (CID 163870375) is 4-[4-[3,5-bis[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3H-pyrazole.
What is the SMILES notation for 4-[4-[3,5-bis[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3H-pyrazole?
The canonical SMILES for 4-[4-[3,5-bis[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3H-pyrazole is Fc1c(F)c(-c2cc(-c3c(F)c(F)c(-c4cn[nH]c4)c(F)c3F)cc(-c3c(F)c(F)c(-c4cn[nH]c4)c(F)c3F)c2)c(F)c(F)c1C1=CN=NC1.
What is the InChIKey of 4-[4-[3,5-bis[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3H-pyrazole?
The InChIKey is JMIBIYGICAXKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H12F12N6/c34-22-16(23(35)29(41)19(28(22)40)13-4-46-47-5-13)10-1-11(17-24(36)30(42)20(31(43)25(17)37)14-6-48-49-7-14)3-12(2-10)18-26(38)32(44)21(33(45)27(18)39)15-8-50-51-9-15/h1-8H,9H2,(H,46,47)(H,48,49).
What are the key properties of 4-[4-[3,5-bis[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3H-pyrazole?
4-[4-[3,5-bis[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3H-pyrazole has a molecular weight of 720.48 g/mol, XLogP of 9.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,5-bis[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3H-pyrazole is sourced from PubChem (CID 163870375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).