6-(5-methyl-2-phenylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one

C18H15N3O2 — CID 56925790

IUPAC6-(5-methyl-2-phenylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one
SMILESCc1cc(-c2ccc3c(c2)NC(=O)CO3)n(-c2ccccc2)n1
InChIInChI=1S/C18H15N3O2/c1-12-9-16(21(20-12)14-5-3-2-4-6-14)13-7-8-17-15(10-13)19-18(22)11-23-17/h2-10H,11H2,1H3,(H,19,22)
InChIKeyUKYZOXZXSMDUBU-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.18
Rot. Bonds2

About 6-(5-methyl-2-phenylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one

6-(5-methyl-2-phenylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one (PubChem CID 56925790) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 6-(5-methyl-2-phenylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(5-methyl-2-phenylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one
PubChem CID56925790
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name6-(5-methyl-2-phenylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one
SMILESCc1cc(-c2ccc3c(c2)NC(=O)CO3)n(-c2ccccc2)n1
InChIInChI=1S/C18H15N3O2/c1-12-9-16(21(20-12)14-5-3-2-4-6-14)13-7-8-17-15(10-13)19-18(22)11-23-17/h2-10H,11H2,1H3,(H,19,22)
InChIKeyUKYZOXZXSMDUBU-UHFFFAOYSA-N
XLogP3.18
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(5-methyl-2-phenylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(5-methyl-2-phenylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one (CID 56925790) is 6-(5-methyl-2-phenylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(5-methyl-2-phenylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(5-methyl-2-phenylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one is Cc1cc(-c2ccc3c(c2)NC(=O)CO3)n(-c2ccccc2)n1.
What is the InChIKey of 6-(5-methyl-2-phenylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one?
The InChIKey is UKYZOXZXSMDUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-12-9-16(21(20-12)14-5-3-2-4-6-14)13-7-8-17-15(10-13)19-18(22)11-23-17/h2-10H,11H2,1H3,(H,19,22).
What are the key properties of 6-(5-methyl-2-phenylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one?
6-(5-methyl-2-phenylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one has a molecular weight of 305.34 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methyl-2-phenylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 56925790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).