2-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine

C13H15N5O — CID 106104020

IUPAC2-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine
SMILESCn1ccc(CCNc2nc3ccc(N)cc3o2)n1
InChIInChI=1S/C13H15N5O/c1-18-7-5-10(17-18)4-6-15-13-16-11-3-2-9(14)8-12(11)19-13/h2-3,5,7-8H,4,6,14H2,1H3,(H,15,16)
InChIKeyXHMAVTMHKWPSAS-UHFFFAOYSA-N
MW257.30 g/mol
LogP1.80
Rot. Bonds4

About 2-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine

2-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine (PubChem CID 106104020) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is 2-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine
PubChem CID106104020
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name2-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine
SMILESCn1ccc(CCNc2nc3ccc(N)cc3o2)n1
InChIInChI=1S/C13H15N5O/c1-18-7-5-10(17-18)4-6-15-13-16-11-3-2-9(14)8-12(11)19-13/h2-3,5,7-8H,4,6,14H2,1H3,(H,15,16)
InChIKeyXHMAVTMHKWPSAS-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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Related Compounds

2-N-(2-thiomorpholin-4-ylethyl)-1,3-benzoxazole-2,6-diamine
CID 106324737
2-N-[(1-methylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,6-diamine
CID 79893362
2-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-2,5-diamine
CID 80681465
2-[(6-amino-1,3-benzoxazol-2-yl)amino]ethylurea
CID 83116991
2-N-(3-propoxypropyl)-1,3-benzoxazole-2,6-diamine
CID 82941930
3-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,2,4-oxadiazol-5-amine
CID 106105459
5-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
CID 106106257
5-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzamide
CID 106106264
2-N-(3-methylsulfinylbutyl)-1,3-benzoxazole-2,6-diamine
CID 113490368
2-methyl-4-N-[2-(1-methylpyrazol-3-yl)ethyl]pyrimidine-4,6-diamine
CID 106106755
2-N-(3-methylbut-2-enyl)-1,3-benzoxazole-2,6-diamine
CID 106182241
4-N-[2-(1-methylpyrazol-3-yl)ethyl]-2-methylsulfanylpyrimidine-4,6-diamine
CID 106106836

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine (CID 106104020) is 2-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine is Cn1ccc(CCNc2nc3ccc(N)cc3o2)n1.
What is the InChIKey of 2-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine?
The InChIKey is XHMAVTMHKWPSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c1-18-7-5-10(17-18)4-6-15-13-16-11-3-2-9(14)8-12(11)19-13/h2-3,5,7-8H,4,6,14H2,1H3,(H,15,16).
What are the key properties of 2-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine?
2-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,3-benzoxazole-2,6-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-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 106104020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).