4-ethyl-8-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazine

C13H15N3O — CID 167254291

IUPAC4-ethyl-8-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazine
SMILESCCN1CCOc2c(-c3cn[nH]c3)cccc21
InChIInChI=1S/C13H15N3O/c1-2-16-6-7-17-13-11(4-3-5-12(13)16)10-8-14-15-9-10/h3-5,8-9H,2,6-7H2,1H3,(H,14,15)
InChIKeyICCRYWFVCDYQNO-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.30
Rot. Bonds2

About 4-ethyl-8-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazine

4-ethyl-8-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 167254291) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-ethyl-8-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-ethyl-8-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazine
PubChem CID167254291
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name4-ethyl-8-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazine
SMILESCCN1CCOc2c(-c3cn[nH]c3)cccc21
InChIInChI=1S/C13H15N3O/c1-2-16-6-7-17-13-11(4-3-5-12(13)16)10-8-14-15-9-10/h3-5,8-9H,2,6-7H2,1H3,(H,14,15)
InChIKeyICCRYWFVCDYQNO-UHFFFAOYSA-N
XLogP2.30
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-8-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-ethyl-8-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazine (CID 167254291) is 4-ethyl-8-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-ethyl-8-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-ethyl-8-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazine is CCN1CCOc2c(-c3cn[nH]c3)cccc21.
What is the InChIKey of 4-ethyl-8-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is ICCRYWFVCDYQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-2-16-6-7-17-13-11(4-3-5-12(13)16)10-8-14-15-9-10/h3-5,8-9H,2,6-7H2,1H3,(H,14,15).
What are the key properties of 4-ethyl-8-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazine?
4-ethyl-8-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 229.28 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-8-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 167254291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).