5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-6-fluoro-3H-1,3-benzoxazol-2-one

C21H15F3N4O3 — CID 156785747

IUPAC5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-6-fluoro-3H-1,3-benzoxazol-2-one
SMILESO=C(N1CC(=Cc2cc3[nH]c(=O)oc3cc2F)C1)N1N=CC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C21H15F3N4O3/c22-14-4-13(5-15(23)7-14)18-1-2-25-28(18)21(30)27-9-11(10-27)3-12-6-17-19(8-16(12)24)31-20(29)26-17/h2-8,18H,1,9-10H2,(H,26,29)/t18-/m0/s1
InChIKeyJBJJJGVYWRZYRB-SFHVURJKSA-N
MW428.37 g/mol
LogP3.79
Rot. Bonds2

About 5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-6-fluoro-3H-1,3-benzoxazol-2-one

5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-6-fluoro-3H-1,3-benzoxazol-2-one (PubChem CID 156785747) has the molecular formula C21H15F3N4O3 and a molecular weight of 428.37 g/mol. Its IUPAC name is 5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-6-fluoro-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-6-fluoro-3H-1,3-benzoxazol-2-one
PubChem CID156785747
Molecular FormulaC21H15F3N4O3
Molecular Weight428.37 g/mol
Exact Mass428.11
IUPAC Name5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-6-fluoro-3H-1,3-benzoxazol-2-one
SMILESO=C(N1CC(=Cc2cc3[nH]c(=O)oc3cc2F)C1)N1N=CC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C21H15F3N4O3/c22-14-4-13(5-15(23)7-14)18-1-2-25-28(18)21(30)27-9-11(10-27)3-12-6-17-19(8-16(12)24)31-20(29)26-17/h2-8,18H,1,9-10H2,(H,26,29)/t18-/m0/s1
InChIKeyJBJJJGVYWRZYRB-SFHVURJKSA-N
XLogP3.79
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-6-fluoro-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-6-fluoro-3H-1,3-benzoxazol-2-one (CID 156785747) is 5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-6-fluoro-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-6-fluoro-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-6-fluoro-3H-1,3-benzoxazol-2-one is O=C(N1CC(=Cc2cc3[nH]c(=O)oc3cc2F)C1)N1N=CC[C@H]1c1cc(F)cc(F)c1.
What is the InChIKey of 5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-6-fluoro-3H-1,3-benzoxazol-2-one?
The InChIKey is JBJJJGVYWRZYRB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H15F3N4O3/c22-14-4-13(5-15(23)7-14)18-1-2-25-28(18)21(30)27-9-11(10-27)3-12-6-17-19(8-16(12)24)31-20(29)26-17/h2-8,18H,1,9-10H2,(H,26,29)/t18-/m0/s1.
What are the key properties of 5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-6-fluoro-3H-1,3-benzoxazol-2-one?
5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-6-fluoro-3H-1,3-benzoxazol-2-one has a molecular weight of 428.37 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-6-fluoro-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 156785747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).