5-amino-3-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazol-2-one

C13H14N4O2 — CID 103002356

IUPAC5-amino-3-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazol-2-one
SMILESCn1cc(CCn2c(=O)oc3ccc(N)cc32)cn1
InChIInChI=1S/C13H14N4O2/c1-16-8-9(7-15-16)4-5-17-11-6-10(14)2-3-12(11)19-13(17)18/h2-3,6-8H,4-5,14H2,1H3
InChIKeyRAGBETRJSYEMPB-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.15
Rot. Bonds3

About 5-amino-3-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazol-2-one

5-amino-3-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazol-2-one (PubChem CID 103002356) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 5-amino-3-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-amino-3-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazol-2-one
PubChem CID103002356
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name5-amino-3-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazol-2-one
SMILESCn1cc(CCn2c(=O)oc3ccc(N)cc32)cn1
InChIInChI=1S/C13H14N4O2/c1-16-8-9(7-15-16)4-5-17-11-6-10(14)2-3-12(11)19-13(17)18/h2-3,6-8H,4-5,14H2,1H3
InChIKeyRAGBETRJSYEMPB-UHFFFAOYSA-N
XLogP1.15
TPSA78.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1-methylpyrazol-4-yl)ethyl]indol-6-amine
CID 103002340
5-amino-2-[2-(1-methylpyrazol-4-yl)ethyl]isoindole-1,3-dione
CID 80689338
5-amino-3-(1,2-oxazol-4-ylmethyl)-1,3-benzoxazol-2-one
CID 60871491
5-amino-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one
CID 106724662
2-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-2,5-diamine
CID 80681465
5-(2-aminoethyl)-3-propyl-1,3-benzoxazol-2-one
CID 28916712
(1-methylpyrazol-4-yl)methyl 5-amino-1-benzofuran-2-carboxylate
CID 62127700
5-amino-1-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]pyrimidine-2,4-dione
CID 103002422
2-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 62127876
4-[(5-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 43447883
2-(5-amino-2-oxo-1,3-benzoxazol-3-yl)-N,N-diethylacetamide
CID 43447892
2-(5-amino-2-oxo-1,3-benzoxazol-3-yl)-N-cyclopropyl-N-ethylacetamide
CID 61488264

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 5-amino-3-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazol-2-one (CID 103002356) is 5-amino-3-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-amino-3-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 5-amino-3-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazol-2-one is Cn1cc(CCn2c(=O)oc3ccc(N)cc32)cn1.
What is the InChIKey of 5-amino-3-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazol-2-one?
The InChIKey is RAGBETRJSYEMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-16-8-9(7-15-16)4-5-17-11-6-10(14)2-3-12(11)19-13(17)18/h2-3,6-8H,4-5,14H2,1H3.
What are the key properties of 5-amino-3-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazol-2-one?
5-amino-3-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazol-2-one has a molecular weight of 258.28 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 103002356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).