5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-3H-1,3-benzoxazol-2-one

C20H16F2N4O4 — CID 159717598

IUPAC5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-3H-1,3-benzoxazol-2-one
SMILESO=C(N1CC(Oc2ccc3oc(=O)[nH]c3c2)C1)N1N=CCC1c1cc(F)cc(F)c1
InChIInChI=1S/C20H16F2N4O4/c21-12-5-11(6-13(22)7-12)17-3-4-23-26(17)20(28)25-9-15(10-25)29-14-1-2-18-16(8-14)24-19(27)30-18/h1-2,4-8,15,17H,3,9-10H2,(H,24,27)
InChIKeyMZPXYQCAEYWUME-UHFFFAOYSA-N
MW414.37 g/mol
LogP3.02
Rot. Bonds3

About 5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-3H-1,3-benzoxazol-2-one

5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-3H-1,3-benzoxazol-2-one (PubChem CID 159717598) has the molecular formula C20H16F2N4O4 and a molecular weight of 414.37 g/mol. Its IUPAC name is 5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-3H-1,3-benzoxazol-2-one
PubChem CID159717598
Molecular FormulaC20H16F2N4O4
Molecular Weight414.37 g/mol
Exact Mass414.11
IUPAC Name5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-3H-1,3-benzoxazol-2-one
SMILESO=C(N1CC(Oc2ccc3oc(=O)[nH]c3c2)C1)N1N=CCC1c1cc(F)cc(F)c1
InChIInChI=1S/C20H16F2N4O4/c21-12-5-11(6-13(22)7-12)17-3-4-23-26(17)20(28)25-9-15(10-25)29-14-1-2-18-16(8-14)24-19(27)30-18/h1-2,4-8,15,17H,3,9-10H2,(H,24,27)
InChIKeyMZPXYQCAEYWUME-UHFFFAOYSA-N
XLogP3.02
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-3H-1,3-benzoxazol-2-one (CID 159717598) is 5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-3H-1,3-benzoxazol-2-one is O=C(N1CC(Oc2ccc3oc(=O)[nH]c3c2)C1)N1N=CCC1c1cc(F)cc(F)c1.
What is the InChIKey of 5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-3H-1,3-benzoxazol-2-one?
The InChIKey is MZPXYQCAEYWUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O4/c21-12-5-11(6-13(22)7-12)17-3-4-23-26(17)20(28)25-9-15(10-25)29-14-1-2-18-16(8-14)24-19(27)30-18/h1-2,4-8,15,17H,3,9-10H2,(H,24,27).
What are the key properties of 5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-3H-1,3-benzoxazol-2-one?
5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-3H-1,3-benzoxazol-2-one has a molecular weight of 414.37 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 159717598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).