5-chloro-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one

C18H13ClFN3O2 — CID 45275097

IUPAC5-chloro-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCn1ncc(-c2ccc3c(c2Cl)NC(=O)CO3)c1-c1ccc(F)cc1
InChIInChI=1S/C18H13ClFN3O2/c1-23-18(10-2-4-11(20)5-3-10)13(8-21-23)12-6-7-14-17(16(12)19)22-15(24)9-25-14/h2-8H,9H2,1H3,(H,22,24)
InChIKeyIYKLORLEOQOWHE-UHFFFAOYSA-N
MW357.77 g/mol
LogP3.88
Rot. Bonds2

About 5-chloro-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one

5-chloro-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 45275097) has the molecular formula C18H13ClFN3O2 and a molecular weight of 357.77 g/mol. Its IUPAC name is 5-chloro-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-chloro-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID45275097
Molecular FormulaC18H13ClFN3O2
Molecular Weight357.77 g/mol
Exact Mass357.07
IUPAC Name5-chloro-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCn1ncc(-c2ccc3c(c2Cl)NC(=O)CO3)c1-c1ccc(F)cc1
InChIInChI=1S/C18H13ClFN3O2/c1-23-18(10-2-4-11(20)5-3-10)13(8-21-23)12-6-7-14-17(16(12)19)22-15(24)9-25-14/h2-8H,9H2,1H3,(H,22,24)
InChIKeyIYKLORLEOQOWHE-UHFFFAOYSA-N
XLogP3.88
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.77
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-chloro-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 45275097) is 5-chloro-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-chloro-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-chloro-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is Cn1ncc(-c2ccc3c(c2Cl)NC(=O)CO3)c1-c1ccc(F)cc1.
What is the InChIKey of 5-chloro-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is IYKLORLEOQOWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O2/c1-23-18(10-2-4-11(20)5-3-10)13(8-21-23)12-6-7-14-17(16(12)19)22-15(24)9-25-14/h2-8H,9H2,1H3,(H,22,24).
What are the key properties of 5-chloro-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
5-chloro-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 357.77 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 45275097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).