6-[5-(2,4-difluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one

C19H15F2N3O2 — CID 59281599

IUPAC6-[5-(2,4-difluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(C)c(-c2ccc(F)cc2F)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C19H15F2N3O2/c1-10-18(11-3-6-16-15(7-11)22-17(25)9-26-16)19(24(2)23-10)13-5-4-12(20)8-14(13)21/h3-8H,9H2,1-2H3,(H,22,25)
InChIKeyMWMYJWOQNQECID-UHFFFAOYSA-N
MW355.34 g/mol
LogP3.67
Rot. Bonds2

About 6-[5-(2,4-difluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[5-(2,4-difluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 59281599) has the molecular formula C19H15F2N3O2 and a molecular weight of 355.34 g/mol. Its IUPAC name is 6-[5-(2,4-difluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-(2,4-difluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID59281599
Molecular FormulaC19H15F2N3O2
Molecular Weight355.34 g/mol
Exact Mass355.11
IUPAC Name6-[5-(2,4-difluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(C)c(-c2ccc(F)cc2F)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C19H15F2N3O2/c1-10-18(11-3-6-16-15(7-11)22-17(25)9-26-16)19(24(2)23-10)13-5-4-12(20)8-14(13)21/h3-8H,9H2,1-2H3,(H,22,25)
InChIKeyMWMYJWOQNQECID-UHFFFAOYSA-N
XLogP3.67
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(2,4-difluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-(2,4-difluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 59281599) is 6-[5-(2,4-difluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-(2,4-difluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-(2,4-difluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is Cc1nn(C)c(-c2ccc(F)cc2F)c1-c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[5-(2,4-difluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is MWMYJWOQNQECID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O2/c1-10-18(11-3-6-16-15(7-11)22-17(25)9-26-16)19(24(2)23-10)13-5-4-12(20)8-14(13)21/h3-8H,9H2,1-2H3,(H,22,25).
What are the key properties of 6-[5-(2,4-difluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[5-(2,4-difluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 355.34 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2,4-difluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59281599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).