6-[5-(aminomethyl)-1-ethylpyrazol-3-yl]-4H-1,4-benzoxazin-3-one

C14H16N4O2 — CID 84761603

IUPAC6-[5-(aminomethyl)-1-ethylpyrazol-3-yl]-4H-1,4-benzoxazin-3-one
SMILESCCn1nc(-c2ccc3c(c2)NC(=O)CO3)cc1CN
InChIInChI=1S/C14H16N4O2/c1-2-18-10(7-15)6-11(17-18)9-3-4-13-12(5-9)16-14(19)8-20-13/h3-6H,2,7-8,15H2,1H3,(H,16,19)
InChIKeyFFPUYOBFRBEHIL-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.36
Rot. Bonds3

About 6-[5-(aminomethyl)-1-ethylpyrazol-3-yl]-4H-1,4-benzoxazin-3-one

6-[5-(aminomethyl)-1-ethylpyrazol-3-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 84761603) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 6-[5-(aminomethyl)-1-ethylpyrazol-3-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-(aminomethyl)-1-ethylpyrazol-3-yl]-4H-1,4-benzoxazin-3-one
PubChem CID84761603
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name6-[5-(aminomethyl)-1-ethylpyrazol-3-yl]-4H-1,4-benzoxazin-3-one
SMILESCCn1nc(-c2ccc3c(c2)NC(=O)CO3)cc1CN
InChIInChI=1S/C14H16N4O2/c1-2-18-10(7-15)6-11(17-18)9-3-4-13-12(5-9)16-14(19)8-20-13/h3-6H,2,7-8,15H2,1H3,(H,16,19)
InChIKeyFFPUYOBFRBEHIL-UHFFFAOYSA-N
XLogP1.36
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 59281268
6-(2-amino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 2061961
6-[3-(2-aminoethyl)-1,2-oxazol-5-yl]-4H-1,4-benzoxazin-3-one
CID 82483845
6-[3-(aminomethyl)-8-methylimidazo[1,2-a]pyridin-2-yl]-4H-1,4-benzoxazin-3-one
CID 39199500
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
6-(5-amino-4-bromo-1-methylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one
CID 84605322
6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 116968112
6-[2-(methylamino)-1,3-oxazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 116832523
3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride
CID 82371348
6-[2-(2-methylpropylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 7529091
[1-ethyl-3-(4-methoxyphenyl)pyrazol-5-yl]methanamine
CID 84761591

Frequently Asked Questions

What is the IUPAC name of 6-[5-(aminomethyl)-1-ethylpyrazol-3-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-(aminomethyl)-1-ethylpyrazol-3-yl]-4H-1,4-benzoxazin-3-one (CID 84761603) is 6-[5-(aminomethyl)-1-ethylpyrazol-3-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-(aminomethyl)-1-ethylpyrazol-3-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-(aminomethyl)-1-ethylpyrazol-3-yl]-4H-1,4-benzoxazin-3-one is CCn1nc(-c2ccc3c(c2)NC(=O)CO3)cc1CN.
What is the InChIKey of 6-[5-(aminomethyl)-1-ethylpyrazol-3-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is FFPUYOBFRBEHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-2-18-10(7-15)6-11(17-18)9-3-4-13-12(5-9)16-14(19)8-20-13/h3-6H,2,7-8,15H2,1H3,(H,16,19).
What are the key properties of 6-[5-(aminomethyl)-1-ethylpyrazol-3-yl]-4H-1,4-benzoxazin-3-one?
6-[5-(aminomethyl)-1-ethylpyrazol-3-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 272.31 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(aminomethyl)-1-ethylpyrazol-3-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 84761603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).