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

C21H16F2N4O3 — CID 175162654

IUPAC5-[[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(N1CC(=Cc2ccc3oc(=O)[nH]c3c2)C1)N1N=CCC1c1cc(F)cc(F)c1
InChIInChI=1S/C21H16F2N4O3/c22-15-7-14(8-16(23)9-15)18-3-4-24-27(18)21(29)26-10-13(11-26)5-12-1-2-19-17(6-12)25-20(28)30-19/h1-2,4-9,18H,3,10-11H2,(H,25,28)
InChIKeyLRQNTVHSJPZQQL-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.65
Rot. Bonds2

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

5-[[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 175162654) has the molecular formula C21H16F2N4O3 and a molecular weight of 410.38 g/mol. Its IUPAC name is 5-[[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-3H-1,3-benzoxazol-2-one
PubChem CID175162654
Molecular FormulaC21H16F2N4O3
Molecular Weight410.38 g/mol
Exact Mass410.12
IUPAC Name5-[[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(N1CC(=Cc2ccc3oc(=O)[nH]c3c2)C1)N1N=CCC1c1cc(F)cc(F)c1
InChIInChI=1S/C21H16F2N4O3/c22-15-7-14(8-16(23)9-15)18-3-4-24-27(18)21(29)26-10-13(11-26)5-12-1-2-19-17(6-12)25-20(28)30-19/h1-2,4-9,18H,3,10-11H2,(H,25,28)
InChIKeyLRQNTVHSJPZQQL-UHFFFAOYSA-N
XLogP3.65
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-3H-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-3H-1,3-benzoxazol-2-one (CID 175162654) is 5-[[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-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-ylidene]methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-3H-1,3-benzoxazol-2-one is O=C(N1CC(=Cc2ccc3oc(=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-ylidene]methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is LRQNTVHSJPZQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O3/c22-15-7-14(8-16(23)9-15)18-3-4-24-27(18)21(29)26-10-13(11-26)5-12-1-2-19-17(6-12)25-20(28)30-19/h1-2,4-9,18H,3,10-11H2,(H,25,28).
What are the key properties of 5-[[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-3H-1,3-benzoxazol-2-one?
5-[[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 410.38 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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-ylidene]methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 175162654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).