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

C34H14F12N6 — CID 118520356

IUPAC4-[4-[3,5-bis[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-1-methylpyrazole
SMILESCn1cc(-c2c(F)c(F)c(-c3cc(-c4c(F)c(F)c(-c5cn[nH]c5)c(F)c4F)cc(-c4c(F)c(F)c(-c5cn[nH]c5)c(F)c4F)c3)c(F)c2F)cn1
InChIInChI=1S/C34H14F12N6/c1-52-10-16(9-51-52)22-33(45)27(39)19(28(40)34(22)46)13-3-11(17-23(35)29(41)20(30(42)24(17)36)14-5-47-48-6-14)2-12(4-13)18-25(37)31(43)21(32(44)26(18)38)15-7-49-50-8-15/h2-10H,1H3,(H,47,48)(H,49,50)
InChIKeyJASVFJRTFSIDMF-UHFFFAOYSA-N
MW734.50 g/mol
LogP9.54
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]-1-methylpyrazole

4-[4-[3,5-bis[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-1-methylpyrazole (PubChem CID 118520356) has the molecular formula C34H14F12N6 and a molecular weight of 734.50 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]-1-methylpyrazole.

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]-1-methylpyrazole
PubChem CID118520356
Molecular FormulaC34H14F12N6
Molecular Weight734.50 g/mol
Exact Mass734.11
IUPAC Name4-[4-[3,5-bis[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-1-methylpyrazole
SMILESCn1cc(-c2c(F)c(F)c(-c3cc(-c4c(F)c(F)c(-c5cn[nH]c5)c(F)c4F)cc(-c4c(F)c(F)c(-c5cn[nH]c5)c(F)c4F)c3)c(F)c2F)cn1
InChIInChI=1S/C34H14F12N6/c1-52-10-16(9-51-52)22-33(45)27(39)19(28(40)34(22)46)13-3-11(17-23(35)29(41)20(30(42)24(17)36)14-5-47-48-6-14)2-12(4-13)18-25(37)31(43)21(32(44)26(18)38)15-7-49-50-8-15/h2-10H,1H3,(H,47,48)(H,49,50)
InChIKeyJASVFJRTFSIDMF-UHFFFAOYSA-N
XLogP9.54
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.50
LogP ≤ 59.54
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]-1-methylpyrazole?
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]-1-methylpyrazole (CID 118520356) is 4-[4-[3,5-bis[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-1-methylpyrazole.
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]-1-methylpyrazole?
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]-1-methylpyrazole is Cn1cc(-c2c(F)c(F)c(-c3cc(-c4c(F)c(F)c(-c5cn[nH]c5)c(F)c4F)cc(-c4c(F)c(F)c(-c5cn[nH]c5)c(F)c4F)c3)c(F)c2F)cn1.
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]-1-methylpyrazole?
The InChIKey is JASVFJRTFSIDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H14F12N6/c1-52-10-16(9-51-52)22-33(45)27(39)19(28(40)34(22)46)13-3-11(17-23(35)29(41)20(30(42)24(17)36)14-5-47-48-6-14)2-12(4-13)18-25(37)31(43)21(32(44)26(18)38)15-7-49-50-8-15/h2-10H,1H3,(H,47,48)(H,49,50).
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]-1-methylpyrazole?
4-[4-[3,5-bis[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-1-methylpyrazole has a molecular weight of 734.50 g/mol, XLogP of 9.54, 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]-1-methylpyrazole is sourced from PubChem (CID 118520356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).