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

C21H17F4N3O2 — CID 59281273

IUPAC6-[5-(4-fluorophenyl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(CCC(F)(F)F)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H17F4N3O2/c1-12-19(14-4-7-17-16(10-14)26-18(29)11-30-17)20(13-2-5-15(22)6-3-13)28(27-12)9-8-21(23,24)25/h2-7,10H,8-9,11H2,1H3,(H,26,29)
InChIKeyIEVCVHMRVSIXCX-UHFFFAOYSA-N
MW419.38 g/mol
LogP4.95
Rot. Bonds4

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

6-[5-(4-fluorophenyl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 59281273) has the molecular formula C21H17F4N3O2 and a molecular weight of 419.38 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID59281273
Molecular FormulaC21H17F4N3O2
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC Name6-[5-(4-fluorophenyl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(CCC(F)(F)F)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H17F4N3O2/c1-12-19(14-4-7-17-16(10-14)26-18(29)11-30-17)20(13-2-5-15(22)6-3-13)28(27-12)9-8-21(23,24)25/h2-7,10H,8-9,11H2,1H3,(H,26,29)
InChIKeyIEVCVHMRVSIXCX-UHFFFAOYSA-N
XLogP4.95
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluorophenyl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-(4-fluorophenyl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 59281273) is 6-[5-(4-fluorophenyl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-(4-fluorophenyl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-(4-fluorophenyl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one is Cc1nn(CCC(F)(F)F)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[5-(4-fluorophenyl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is IEVCVHMRVSIXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O2/c1-12-19(14-4-7-17-16(10-14)26-18(29)11-30-17)20(13-2-5-15(22)6-3-13)28(27-12)9-8-21(23,24)25/h2-7,10H,8-9,11H2,1H3,(H,26,29).
What are the key properties of 6-[5-(4-fluorophenyl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[5-(4-fluorophenyl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 419.38 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluorophenyl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59281273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).