2-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-2,5-diamine

C13H15N5O — CID 80681465

IUPAC2-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-2,5-diamine
SMILESCn1cc(CCNc2nc3cc(N)ccc3o2)cn1
InChIInChI=1S/C13H15N5O/c1-18-8-9(7-16-18)4-5-15-13-17-11-6-10(14)2-3-12(11)19-13/h2-3,6-8H,4-5,14H2,1H3,(H,15,17)
InChIKeyOHPLCZRBEOMASM-UHFFFAOYSA-N
MW257.30 g/mol
LogP1.80
Rot. Bonds4

About 2-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-2,5-diamine

2-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-2,5-diamine (PubChem CID 80681465) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is 2-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-2,5-diamine
PubChem CID80681465
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name2-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-2,5-diamine
SMILESCn1cc(CCNc2nc3cc(N)ccc3o2)cn1
InChIInChI=1S/C13H15N5O/c1-18-8-9(7-16-18)4-5-15-13-17-11-6-10(14)2-3-12(11)19-13/h2-3,6-8H,4-5,14H2,1H3,(H,15,17)
InChIKeyOHPLCZRBEOMASM-UHFFFAOYSA-N
XLogP1.80
TPSA81.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-2,5-diamine (CID 80681465) is 2-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-2,5-diamine is Cn1cc(CCNc2nc3cc(N)ccc3o2)cn1.
What is the InChIKey of 2-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-2,5-diamine?
The InChIKey is OHPLCZRBEOMASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c1-18-8-9(7-16-18)4-5-15-13-17-11-6-10(14)2-3-12(11)19-13/h2-3,6-8H,4-5,14H2,1H3,(H,15,17).
What are the key properties of 2-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-2,5-diamine?
2-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-2,5-diamine has a molecular weight of 257.30 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 80681465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).