6-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-3H-1,3-benzoxazol-2-one

C13H9F2N3O2 — CID 167793417

IUPAC6-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(-c3cnn(C4CC4(F)F)c3)cc2o1
InChIInChI=1S/C13H9F2N3O2/c14-13(15)4-11(13)18-6-8(5-16-18)7-1-2-9-10(3-7)20-12(19)17-9/h1-3,5-6,11H,4H2,(H,17,19)
InChIKeyBBRSQJDTJAFAEU-UHFFFAOYSA-N
MW277.23 g/mol
LogP2.56
Rot. Bonds2

About 6-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-3H-1,3-benzoxazol-2-one

6-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 167793417) has the molecular formula C13H9F2N3O2 and a molecular weight of 277.23 g/mol. Its IUPAC name is 6-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-3H-1,3-benzoxazol-2-one
PubChem CID167793417
Molecular FormulaC13H9F2N3O2
Molecular Weight277.23 g/mol
Exact Mass277.07
IUPAC Name6-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(-c3cnn(C4CC4(F)F)c3)cc2o1
InChIInChI=1S/C13H9F2N3O2/c14-13(15)4-11(13)18-6-8(5-16-18)7-1-2-9-10(3-7)20-12(19)17-9/h1-3,5-6,11H,4H2,(H,17,19)
InChIKeyBBRSQJDTJAFAEU-UHFFFAOYSA-N
XLogP2.56
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-3H-1,3-benzoxazol-2-one (CID 167793417) is 6-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(-c3cnn(C4CC4(F)F)c3)cc2o1.
What is the InChIKey of 6-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is BBRSQJDTJAFAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3O2/c14-13(15)4-11(13)18-6-8(5-16-18)7-1-2-9-10(3-7)20-12(19)17-9/h1-3,5-6,11H,4H2,(H,17,19).
What are the key properties of 6-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-3H-1,3-benzoxazol-2-one?
6-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 277.23 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 167793417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).