[1-[3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]phenyl]cyclopropyl] acetate

C27H27FN4O3 — CID 142715038

IUPAC[1-[3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]phenyl]cyclopropyl] acetate
SMILESCC(=O)OC1(c2cccc(Cn3nc(-c4nc(-c5ccc(C(C)(C)F)cc5)no4)cc3C)c2)CC1
InChIInChI=1S/C27H27FN4O3/c1-17-14-23(25-29-24(31-35-25)20-8-10-21(11-9-20)26(3,4)28)30-32(17)16-19-6-5-7-22(15-19)27(12-13-27)34-18(2)33/h5-11,14-15H,12-13,16H2,1-4H3
InChIKeyZMGCZXCDJURMAJ-UHFFFAOYSA-N
MW474.54 g/mol
LogP5.71
Rot. Bonds7

About [1-[3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]phenyl]cyclopropyl] acetate

[1-[3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]phenyl]cyclopropyl] acetate (PubChem CID 142715038) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is [1-[3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]phenyl]cyclopropyl] acetate.

Molecular Properties

Compound Name[1-[3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]phenyl]cyclopropyl] acetate
PubChem CID142715038
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC Name[1-[3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]phenyl]cyclopropyl] acetate
SMILESCC(=O)OC1(c2cccc(Cn3nc(-c4nc(-c5ccc(C(C)(C)F)cc5)no4)cc3C)c2)CC1
InChIInChI=1S/C27H27FN4O3/c1-17-14-23(25-29-24(31-35-25)20-8-10-21(11-9-20)26(3,4)28)30-32(17)16-19-6-5-7-22(15-19)27(12-13-27)34-18(2)33/h5-11,14-15H,12-13,16H2,1-4H3
InChIKeyZMGCZXCDJURMAJ-UHFFFAOYSA-N
XLogP5.71
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]phenyl]cyclopropyl] acetate?
The IUPAC name of [1-[3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]phenyl]cyclopropyl] acetate (CID 142715038) is [1-[3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]phenyl]cyclopropyl] acetate.
What is the SMILES notation for [1-[3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]phenyl]cyclopropyl] acetate?
The canonical SMILES for [1-[3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]phenyl]cyclopropyl] acetate is CC(=O)OC1(c2cccc(Cn3nc(-c4nc(-c5ccc(C(C)(C)F)cc5)no4)cc3C)c2)CC1.
What is the InChIKey of [1-[3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]phenyl]cyclopropyl] acetate?
The InChIKey is ZMGCZXCDJURMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-17-14-23(25-29-24(31-35-25)20-8-10-21(11-9-20)26(3,4)28)30-32(17)16-19-6-5-7-22(15-19)27(12-13-27)34-18(2)33/h5-11,14-15H,12-13,16H2,1-4H3.
What are the key properties of [1-[3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]phenyl]cyclopropyl] acetate?
[1-[3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]phenyl]cyclopropyl] acetate has a molecular weight of 474.54 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]phenyl]cyclopropyl] acetate is sourced from PubChem (CID 142715038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).