4-[4-[1-(3,4-difluorophenyl)pentyl]phenyl]-1H-pyrazole

C20H20F2N2 — CID 58302978

IUPAC4-[4-[1-(3,4-difluorophenyl)pentyl]phenyl]-1H-pyrazole
SMILESCCCCC(c1ccc(-c2cn[nH]c2)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C20H20F2N2/c1-2-3-4-18(16-9-10-19(21)20(22)11-16)15-7-5-14(6-8-15)17-12-23-24-13-17/h5-13,18H,2-4H2,1H3,(H,23,24)
InChIKeyHGGIFSPQIDEIMJ-UHFFFAOYSA-N
MW326.39 g/mol
LogP5.68
Rot. Bonds6

About 4-[4-[1-(3,4-difluorophenyl)pentyl]phenyl]-1H-pyrazole

4-[4-[1-(3,4-difluorophenyl)pentyl]phenyl]-1H-pyrazole (PubChem CID 58302978) has the molecular formula C20H20F2N2 and a molecular weight of 326.39 g/mol. Its IUPAC name is 4-[4-[1-(3,4-difluorophenyl)pentyl]phenyl]-1H-pyrazole.

Molecular Properties

Compound Name4-[4-[1-(3,4-difluorophenyl)pentyl]phenyl]-1H-pyrazole
PubChem CID58302978
Molecular FormulaC20H20F2N2
Molecular Weight326.39 g/mol
Exact Mass326.16
IUPAC Name4-[4-[1-(3,4-difluorophenyl)pentyl]phenyl]-1H-pyrazole
SMILESCCCCC(c1ccc(-c2cn[nH]c2)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C20H20F2N2/c1-2-3-4-18(16-9-10-19(21)20(22)11-16)15-7-5-14(6-8-15)17-12-23-24-13-17/h5-13,18H,2-4H2,1H3,(H,23,24)
InChIKeyHGGIFSPQIDEIMJ-UHFFFAOYSA-N
XLogP5.68
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.39
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(3,4-difluorophenyl)pentyl]phenyl]-1H-pyrazole?
The IUPAC name of 4-[4-[1-(3,4-difluorophenyl)pentyl]phenyl]-1H-pyrazole (CID 58302978) is 4-[4-[1-(3,4-difluorophenyl)pentyl]phenyl]-1H-pyrazole.
What is the SMILES notation for 4-[4-[1-(3,4-difluorophenyl)pentyl]phenyl]-1H-pyrazole?
The canonical SMILES for 4-[4-[1-(3,4-difluorophenyl)pentyl]phenyl]-1H-pyrazole is CCCCC(c1ccc(-c2cn[nH]c2)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of 4-[4-[1-(3,4-difluorophenyl)pentyl]phenyl]-1H-pyrazole?
The InChIKey is HGGIFSPQIDEIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2/c1-2-3-4-18(16-9-10-19(21)20(22)11-16)15-7-5-14(6-8-15)17-12-23-24-13-17/h5-13,18H,2-4H2,1H3,(H,23,24).
What are the key properties of 4-[4-[1-(3,4-difluorophenyl)pentyl]phenyl]-1H-pyrazole?
4-[4-[1-(3,4-difluorophenyl)pentyl]phenyl]-1H-pyrazole has a molecular weight of 326.39 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(3,4-difluorophenyl)pentyl]phenyl]-1H-pyrazole is sourced from PubChem (CID 58302978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).