5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-ethylpyrazol-3-amine

C14H18N4O — CID 117217208

IUPAC5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-ethylpyrazol-3-amine
SMILESCCn1nc(N)cc1CN1CCOc2ccccc21
InChIInChI=1S/C14H18N4O/c1-2-18-11(9-14(15)16-18)10-17-7-8-19-13-6-4-3-5-12(13)17/h3-6,9H,2,7-8,10H2,1H3,(H2,15,16)
InChIKeyXFEWNTIVRQPMSV-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.88
Rot. Bonds3

About 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-ethylpyrazol-3-amine

5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-ethylpyrazol-3-amine (PubChem CID 117217208) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-ethylpyrazol-3-amine.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-ethylpyrazol-3-amine
PubChem CID117217208
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-ethylpyrazol-3-amine
SMILESCCn1nc(N)cc1CN1CCOc2ccccc21
InChIInChI=1S/C14H18N4O/c1-2-18-11(9-14(15)16-18)10-17-7-8-19-13-6-4-3-5-12(13)17/h3-6,9H,2,7-8,10H2,1H3,(H2,15,16)
InChIKeyXFEWNTIVRQPMSV-UHFFFAOYSA-N
XLogP1.88
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-ethylpyrazol-3-amine?
The IUPAC name of 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-ethylpyrazol-3-amine (CID 117217208) is 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-ethylpyrazol-3-amine.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-ethylpyrazol-3-amine?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-ethylpyrazol-3-amine is CCn1nc(N)cc1CN1CCOc2ccccc21.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-ethylpyrazol-3-amine?
The InChIKey is XFEWNTIVRQPMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-2-18-11(9-14(15)16-18)10-17-7-8-19-13-6-4-3-5-12(13)17/h3-6,9H,2,7-8,10H2,1H3,(H2,15,16).
What are the key properties of 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-ethylpyrazol-3-amine?
5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-ethylpyrazol-3-amine has a molecular weight of 258.32 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-ethylpyrazol-3-amine is sourced from PubChem (CID 117217208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).