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

C19H16FN3O2 — CID 59281268

IUPAC6-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCCn1ncc(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O2/c1-2-23-19(12-3-6-14(20)7-4-12)15(10-21-23)13-5-8-17-16(9-13)22-18(24)11-25-17/h3-10H,2,11H2,1H3,(H,22,24)
InChIKeyMGAGCLLZRPQSGW-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.71
Rot. Bonds3

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

6-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 59281268) has the molecular formula C19H16FN3O2 and a molecular weight of 337.35 g/mol. Its IUPAC name is 6-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID59281268
Molecular FormulaC19H16FN3O2
Molecular Weight337.35 g/mol
Exact Mass337.12
IUPAC Name6-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCCn1ncc(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O2/c1-2-23-19(12-3-6-14(20)7-4-12)15(10-21-23)13-5-8-17-16(9-13)22-18(24)11-25-17/h3-10H,2,11H2,1H3,(H,22,24)
InChIKeyMGAGCLLZRPQSGW-UHFFFAOYSA-N
XLogP3.71
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 59281269
6-[5-(4-fluorophenyl)-3-methyl-1-(3-oxopentyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 59281511
2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]acetamide
CID 59281519
6-[5-(aminomethyl)-1-ethylpyrazol-3-yl]-4H-1,4-benzoxazin-3-one
CID 84761603
6-[5-(4-fluorophenyl)-3-methyl-1-[2-(methylaminosulfanyl)ethyl]pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 89084425
6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 59281314
6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfonyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 59281376
5-chloro-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 45275097
tris[2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] phosphate
CID 87534836
N-[3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl]acetamide
CID 59281486
6-[(2-ethylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 115761931
6-(4-ethoxyphenyl)-4H-1,4-benzoxazin-3-one
CID 117001077

Frequently Asked Questions

What is the IUPAC name of 6-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 59281268) is 6-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one is CCn1ncc(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1.
What is the InChIKey of 6-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is MGAGCLLZRPQSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2/c1-2-23-19(12-3-6-14(20)7-4-12)15(10-21-23)13-5-8-17-16(9-13)22-18(24)11-25-17/h3-10H,2,11H2,1H3,(H,22,24).
What are the key properties of 6-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 337.35 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59281268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).