6-[5-(4-fluorophenyl)-3-methyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one

C24H19FN4O2 — CID 59281538

IUPAC6-[5-(4-fluorophenyl)-3-methyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(Cc2cccnc2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C24H19FN4O2/c1-15-23(18-6-9-21-20(11-18)27-22(30)14-31-21)24(17-4-7-19(25)8-5-17)29(28-15)13-16-3-2-10-26-12-16/h2-12H,13-14H2,1H3,(H,27,30)
InChIKeyVTQVJOGBGHAJPW-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.44
Rot. Bonds4

About 6-[5-(4-fluorophenyl)-3-methyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[5-(4-fluorophenyl)-3-methyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 59281538) has the molecular formula C24H19FN4O2 and a molecular weight of 414.44 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)-3-methyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)-3-methyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID59281538
Molecular FormulaC24H19FN4O2
Molecular Weight414.44 g/mol
Exact Mass414.15
IUPAC Name6-[5-(4-fluorophenyl)-3-methyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(Cc2cccnc2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C24H19FN4O2/c1-15-23(18-6-9-21-20(11-18)27-22(30)14-31-21)24(17-4-7-19(25)8-5-17)29(28-15)13-16-3-2-10-26-12-16/h2-12H,13-14H2,1H3,(H,27,30)
InChIKeyVTQVJOGBGHAJPW-UHFFFAOYSA-N
XLogP4.44
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluorophenyl)-3-methyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-(4-fluorophenyl)-3-methyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 59281538) is 6-[5-(4-fluorophenyl)-3-methyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-(4-fluorophenyl)-3-methyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-(4-fluorophenyl)-3-methyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one is Cc1nn(Cc2cccnc2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[5-(4-fluorophenyl)-3-methyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is VTQVJOGBGHAJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O2/c1-15-23(18-6-9-21-20(11-18)27-22(30)14-31-21)24(17-4-7-19(25)8-5-17)29(28-15)13-16-3-2-10-26-12-16/h2-12H,13-14H2,1H3,(H,27,30).
What are the key properties of 6-[5-(4-fluorophenyl)-3-methyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[5-(4-fluorophenyl)-3-methyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 414.44 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluorophenyl)-3-methyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59281538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).