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

C24H23FN4O3 — CID 59504727

IUPACmethyl 3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2nc(-c3nc(-c4ccc(C(C)(C)F)cc4)no3)cc2C)c1
InChIInChI=1S/C24H23FN4O3/c1-15-12-20(27-29(15)14-16-6-5-7-18(13-16)23(30)31-4)22-26-21(28-32-22)17-8-10-19(11-9-17)24(2,3)25/h5-13H,14H2,1-4H3
InChIKeyAKCNGFFDAGTMNA-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.95
Rot. Bonds6

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

methyl 3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate (PubChem CID 59504727) has the molecular formula C24H23FN4O3 and a molecular weight of 434.47 g/mol. Its IUPAC name is methyl 3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate
PubChem CID59504727
Molecular FormulaC24H23FN4O3
Molecular Weight434.47 g/mol
Exact Mass434.18
IUPAC Namemethyl 3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2nc(-c3nc(-c4ccc(C(C)(C)F)cc4)no3)cc2C)c1
InChIInChI=1S/C24H23FN4O3/c1-15-12-20(27-29(15)14-16-6-5-7-18(13-16)23(30)31-4)22-26-21(28-32-22)17-8-10-19(11-9-17)24(2,3)25/h5-13H,14H2,1-4H3
InChIKeyAKCNGFFDAGTMNA-UHFFFAOYSA-N
XLogP4.95
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate (CID 59504727) is methyl 3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate is COC(=O)c1cccc(Cn2nc(-c3nc(-c4ccc(C(C)(C)F)cc4)no3)cc2C)c1.
What is the InChIKey of methyl 3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate?
The InChIKey is AKCNGFFDAGTMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3/c1-15-12-20(27-29(15)14-16-6-5-7-18(13-16)23(30)31-4)22-26-21(28-32-22)17-8-10-19(11-9-17)24(2,3)25/h5-13H,14H2,1-4H3.
What are the key properties of methyl 3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate?
methyl 3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate has a molecular weight of 434.47 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 59504727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).