1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carbonitrile

C18H11FN4O2 — CID 56925570

IUPAC1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carbonitrile
SMILESN#Cc1cc(-c2ccc3c(c2)NC(=O)CO3)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H11FN4O2/c19-12-2-4-14(5-3-12)23-16(8-13(9-20)22-23)11-1-6-17-15(7-11)21-18(24)10-25-17/h1-8H,10H2,(H,21,24)
InChIKeyATLNPKJXZVIDSL-UHFFFAOYSA-N
MW334.31 g/mol
LogP2.88
Rot. Bonds2

About 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carbonitrile

1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carbonitrile (PubChem CID 56925570) has the molecular formula C18H11FN4O2 and a molecular weight of 334.31 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carbonitrile
PubChem CID56925570
Molecular FormulaC18H11FN4O2
Molecular Weight334.31 g/mol
Exact Mass334.09
IUPAC Name1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carbonitrile
SMILESN#Cc1cc(-c2ccc3c(c2)NC(=O)CO3)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H11FN4O2/c19-12-2-4-14(5-3-12)23-16(8-13(9-20)22-23)11-1-6-17-15(7-11)21-18(24)10-25-17/h1-8H,10H2,(H,21,24)
InChIKeyATLNPKJXZVIDSL-UHFFFAOYSA-N
XLogP2.88
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carbonitrile (CID 56925570) is 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carbonitrile is N#Cc1cc(-c2ccc3c(c2)NC(=O)CO3)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carbonitrile?
The InChIKey is ATLNPKJXZVIDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN4O2/c19-12-2-4-14(5-3-12)23-16(8-13(9-20)22-23)11-1-6-17-15(7-11)21-18(24)10-25-17/h1-8H,10H2,(H,21,24).
What are the key properties of 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carbonitrile?
1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carbonitrile has a molecular weight of 334.31 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carbonitrile is sourced from PubChem (CID 56925570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).