6-[5-(4-fluorophenyl)-3-methyl-1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one

C23H20FN5O2 — CID 59281390

IUPAC6-[5-(4-fluorophenyl)-3-methyl-1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(CCn2cccn2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C23H20FN5O2/c1-15-22(17-5-8-20-19(13-17)26-21(30)14-31-20)23(16-3-6-18(24)7-4-16)29(27-15)12-11-28-10-2-9-25-28/h2-10,13H,11-12,14H2,1H3,(H,26,30)
InChIKeyGJWJSLMPSQSJDZ-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.89
Rot. Bonds5

About 6-[5-(4-fluorophenyl)-3-methyl-1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[5-(4-fluorophenyl)-3-methyl-1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 59281390) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)-3-methyl-1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)-3-methyl-1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID59281390
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Name6-[5-(4-fluorophenyl)-3-methyl-1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(CCn2cccn2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C23H20FN5O2/c1-15-22(17-5-8-20-19(13-17)26-21(30)14-31-20)23(16-3-6-18(24)7-4-16)29(27-15)12-11-28-10-2-9-25-28/h2-10,13H,11-12,14H2,1H3,(H,26,30)
InChIKeyGJWJSLMPSQSJDZ-UHFFFAOYSA-N
XLogP3.89
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluorophenyl)-3-methyl-1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-(4-fluorophenyl)-3-methyl-1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 59281390) is 6-[5-(4-fluorophenyl)-3-methyl-1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-(4-fluorophenyl)-3-methyl-1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-(4-fluorophenyl)-3-methyl-1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one is Cc1nn(CCn2cccn2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[5-(4-fluorophenyl)-3-methyl-1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is GJWJSLMPSQSJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-15-22(17-5-8-20-19(13-17)26-21(30)14-31-20)23(16-3-6-18(24)7-4-16)29(27-15)12-11-28-10-2-9-25-28/h2-10,13H,11-12,14H2,1H3,(H,26,30).
What are the key properties of 6-[5-(4-fluorophenyl)-3-methyl-1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[5-(4-fluorophenyl)-3-methyl-1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 417.44 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluorophenyl)-3-methyl-1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59281390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).