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

C21H17FN4O2 — CID 59281416

IUPAC3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propanenitrile
SMILESCc1nn(CCC#N)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H17FN4O2/c1-13-20(15-5-8-18-17(11-15)24-19(27)12-28-18)21(26(25-13)10-2-9-23)14-3-6-16(22)7-4-14/h3-8,11H,2,10,12H2,1H3,(H,24,27)
InChIKeyHUPHQPAIUGUHQA-UHFFFAOYSA-N
MW376.39 g/mol
LogP3.91
Rot. Bonds4

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

3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propanenitrile (PubChem CID 59281416) has the molecular formula C21H17FN4O2 and a molecular weight of 376.39 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propanenitrile
PubChem CID59281416
Molecular FormulaC21H17FN4O2
Molecular Weight376.39 g/mol
Exact Mass376.13
IUPAC Name3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propanenitrile
SMILESCc1nn(CCC#N)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H17FN4O2/c1-13-20(15-5-8-18-17(11-15)24-19(27)12-28-18)21(26(25-13)10-2-9-23)14-3-6-16(22)7-4-14/h3-8,11H,2,10,12H2,1H3,(H,24,27)
InChIKeyHUPHQPAIUGUHQA-UHFFFAOYSA-N
XLogP3.91
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propanenitrile (CID 59281416) is 3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propanenitrile is Cc1nn(CCC#N)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propanenitrile?
The InChIKey is HUPHQPAIUGUHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2/c1-13-20(15-5-8-18-17(11-15)24-19(27)12-28-18)21(26(25-13)10-2-9-23)14-3-6-16(22)7-4-14/h3-8,11H,2,10,12H2,1H3,(H,24,27).
What are the key properties of 3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propanenitrile?
3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 376.39 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 59281416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).