3-propan-2-yl-5-[[4-[2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl]phenyl]methyl]-1H-pyrazole

C26H27F3N4 — CID 162574633

IUPAC3-propan-2-yl-5-[[4-[2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl]phenyl]methyl]-1H-pyrazole
SMILESCC(C)c1cc(Cc2ccc(CC(C)c3cc(-c4ccc(C(F)(F)F)cc4)n[nH]3)cc2)[nH]n1
InChIInChI=1S/C26H27F3N4/c1-16(2)23-14-22(30-31-23)13-19-6-4-18(5-7-19)12-17(3)24-15-25(33-32-24)20-8-10-21(11-9-20)26(27,28)29/h4-11,14-17H,12-13H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyCNJYIISMEKEGOO-UHFFFAOYSA-N
MW452.52 g/mol
LogP6.88
Rot. Bonds7

About 3-propan-2-yl-5-[[4-[2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl]phenyl]methyl]-1H-pyrazole

3-propan-2-yl-5-[[4-[2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl]phenyl]methyl]-1H-pyrazole (PubChem CID 162574633) has the molecular formula C26H27F3N4 and a molecular weight of 452.52 g/mol. Its IUPAC name is 3-propan-2-yl-5-[[4-[2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl]phenyl]methyl]-1H-pyrazole.

Molecular Properties

Compound Name3-propan-2-yl-5-[[4-[2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl]phenyl]methyl]-1H-pyrazole
PubChem CID162574633
Molecular FormulaC26H27F3N4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC Name3-propan-2-yl-5-[[4-[2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl]phenyl]methyl]-1H-pyrazole
SMILESCC(C)c1cc(Cc2ccc(CC(C)c3cc(-c4ccc(C(F)(F)F)cc4)n[nH]3)cc2)[nH]n1
InChIInChI=1S/C26H27F3N4/c1-16(2)23-14-22(30-31-23)13-19-6-4-18(5-7-19)12-17(3)24-15-25(33-32-24)20-8-10-21(11-9-20)26(27,28)29/h4-11,14-17H,12-13H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyCNJYIISMEKEGOO-UHFFFAOYSA-N
XLogP6.88
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5-[[4-[2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl]phenyl]methyl]-1H-pyrazole?
The IUPAC name of 3-propan-2-yl-5-[[4-[2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl]phenyl]methyl]-1H-pyrazole (CID 162574633) is 3-propan-2-yl-5-[[4-[2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl]phenyl]methyl]-1H-pyrazole.
What is the SMILES notation for 3-propan-2-yl-5-[[4-[2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl]phenyl]methyl]-1H-pyrazole?
The canonical SMILES for 3-propan-2-yl-5-[[4-[2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl]phenyl]methyl]-1H-pyrazole is CC(C)c1cc(Cc2ccc(CC(C)c3cc(-c4ccc(C(F)(F)F)cc4)n[nH]3)cc2)[nH]n1.
What is the InChIKey of 3-propan-2-yl-5-[[4-[2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl]phenyl]methyl]-1H-pyrazole?
The InChIKey is CNJYIISMEKEGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4/c1-16(2)23-14-22(30-31-23)13-19-6-4-18(5-7-19)12-17(3)24-15-25(33-32-24)20-8-10-21(11-9-20)26(27,28)29/h4-11,14-17H,12-13H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 3-propan-2-yl-5-[[4-[2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl]phenyl]methyl]-1H-pyrazole?
3-propan-2-yl-5-[[4-[2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl]phenyl]methyl]-1H-pyrazole has a molecular weight of 452.52 g/mol, XLogP of 6.88, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5-[[4-[2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl]phenyl]methyl]-1H-pyrazole is sourced from PubChem (CID 162574633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).