tris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide

C33H16BF18N6- — CID 139167633

IUPACtris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide
SMILESFC(F)(F)c1ccc(-c2cc(C(F)(F)F)nn2[BH-](n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H16BF18N6/c35-28(36,37)19-7-1-16(2-8-19)22-13-25(31(44,45)46)53-56(22)34(57-23(14-26(54-57)32(47,48)49)17-3-9-20(10-4-17)29(38,39)40)58-24(15-27(55-58)33(50,51)52)18-5-11-21(12-6-18)30(41,42)43/h1-15,34H/q-1
InChIKeyNWQHNSGYEGPBPF-UHFFFAOYSA-N
MW849.31 g/mol
LogP11.05
Rot. Bonds6

About tris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide

tris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide (PubChem CID 139167633) has the molecular formula C33H16BF18N6- and a molecular weight of 849.31 g/mol. Its IUPAC name is tris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide.

Molecular Properties

Compound Nametris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide
PubChem CID139167633
Molecular FormulaC33H16BF18N6-
Molecular Weight849.31 g/mol
Exact Mass849.12
IUPAC Nametris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide
SMILESFC(F)(F)c1ccc(-c2cc(C(F)(F)F)nn2[BH-](n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H16BF18N6/c35-28(36,37)19-7-1-16(2-8-19)22-13-25(31(44,45)46)53-56(22)34(57-23(14-26(54-57)32(47,48)49)17-3-9-20(10-4-17)29(38,39)40)58-24(15-27(55-58)33(50,51)52)18-5-11-21(12-6-18)30(41,42)43/h1-15,34H/q-1
InChIKeyNWQHNSGYEGPBPF-UHFFFAOYSA-N
XLogP11.05
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.31
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Silver;toluene;tris[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide
CID 15421219
Silver;ethynylbenzene;tris[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide
CID 134901373
[3-(CF3),5-(Ph)PzCu]3
CID 139118754
{[3-CF3,5-tBuPz]Ag}3-tol
CID 139129026
Copper(1+);ethene;tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide
CID 139167636
Trisilver;tris(3,5-bis[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-ide);dichloromethane
CID 168349905
Tris(3,5-bis[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-ide);tris(gold(1+))
CID 168349906
Tris(3-phenyl-5-methylpyrazolyl)borate
CID 67699865
Tris(3,5-diphenylpyrazol-1-yl)borane
CID 91278876
Hydrotris(3,5-diphenyl-1-pyrazolyl)borate
CID 123900971
5-[4-(trifluoromethyl)phenyl]-3-[3-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazole
CID 118529580
5-benzyl-3-propan-2-yl-1H-pyrazole;5-(dicyclopropylmethyl)-3-propan-2-yl-1H-pyrazole;4-fluoroaniline;5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole
CID 144988107

Frequently Asked Questions

What is the IUPAC name of tris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide?
The IUPAC name of tris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide (CID 139167633) is tris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide.
What is the SMILES notation for tris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide?
The canonical SMILES for tris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide is FC(F)(F)c1ccc(-c2cc(C(F)(F)F)nn2[BH-](n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of tris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide?
The InChIKey is NWQHNSGYEGPBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H16BF18N6/c35-28(36,37)19-7-1-16(2-8-19)22-13-25(31(44,45)46)53-56(22)34(57-23(14-26(54-57)32(47,48)49)17-3-9-20(10-4-17)29(38,39)40)58-24(15-27(55-58)33(50,51)52)18-5-11-21(12-6-18)30(41,42)43/h1-15,34H/q-1.
What are the key properties of tris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide?
tris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide has a molecular weight of 849.31 g/mol, XLogP of 11.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide is sourced from PubChem (CID 139167633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).