4-[(2-ethylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine

C14H17N3O — CID 91648376

IUPAC4-[(2-ethylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine
SMILESCCn1nccc1CN1CCOc2ccccc21
InChIInChI=1S/C14H17N3O/c1-2-17-12(7-8-15-17)11-16-9-10-18-14-6-4-3-5-13(14)16/h3-8H,2,9-11H2,1H3
InChIKeyHETSVQQYHUURNF-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.30
Rot. Bonds3

About 4-[(2-ethylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine

4-[(2-ethylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 91648376) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-[(2-ethylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-[(2-ethylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID91648376
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name4-[(2-ethylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine
SMILESCCn1nccc1CN1CCOc2ccccc21
InChIInChI=1S/C14H17N3O/c1-2-17-12(7-8-15-17)11-16-9-10-18-14-6-4-3-5-13(14)16/h3-8H,2,9-11H2,1H3
InChIKeyHETSVQQYHUURNF-UHFFFAOYSA-N
XLogP2.30
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-[(2-ethylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine (CID 91648376) is 4-[(2-ethylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-[(2-ethylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-[(2-ethylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine is CCn1nccc1CN1CCOc2ccccc21.
What is the InChIKey of 4-[(2-ethylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is HETSVQQYHUURNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-2-17-12(7-8-15-17)11-16-9-10-18-14-6-4-3-5-13(14)16/h3-8H,2,9-11H2,1H3.
What are the key properties of 4-[(2-ethylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine?
4-[(2-ethylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 243.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 91648376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).