6-amino-5-[2-(1-methylpyrazol-3-yl)ethylamino]-3H-1,3-benzoxazol-2-one

C13H15N5O2 — CID 106104023

IUPAC6-amino-5-[2-(1-methylpyrazol-3-yl)ethylamino]-3H-1,3-benzoxazol-2-one
SMILESCn1ccc(CCNc2cc3[nH]c(=O)oc3cc2N)n1
InChIInChI=1S/C13H15N5O2/c1-18-5-3-8(17-18)2-4-15-10-7-11-12(6-9(10)14)20-13(19)16-11/h3,5-7,15H,2,4,14H2,1H3,(H,16,19)
InChIKeyBOXPMYJKMVFBQW-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.09
Rot. Bonds4

About 6-amino-5-[2-(1-methylpyrazol-3-yl)ethylamino]-3H-1,3-benzoxazol-2-one

6-amino-5-[2-(1-methylpyrazol-3-yl)ethylamino]-3H-1,3-benzoxazol-2-one (PubChem CID 106104023) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 6-amino-5-[2-(1-methylpyrazol-3-yl)ethylamino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-[2-(1-methylpyrazol-3-yl)ethylamino]-3H-1,3-benzoxazol-2-one
PubChem CID106104023
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name6-amino-5-[2-(1-methylpyrazol-3-yl)ethylamino]-3H-1,3-benzoxazol-2-one
SMILESCn1ccc(CCNc2cc3[nH]c(=O)oc3cc2N)n1
InChIInChI=1S/C13H15N5O2/c1-18-5-3-8(17-18)2-4-15-10-7-11-12(6-9(10)14)20-13(19)16-11/h3,5-7,15H,2,4,14H2,1H3,(H,16,19)
InChIKeyBOXPMYJKMVFBQW-UHFFFAOYSA-N
XLogP1.09
TPSA101.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-5-[(1-methylpyrazol-3-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115425770
4-amino-N-methyl-3-[2-(1-methylpyrazol-3-yl)ethylamino]benzamide
CID 106103991
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
4-amino-N-ethyl-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzamide
CID 106104018
2-methyl-4-N-[2-(1-methylpyrazol-3-yl)ethyl]pyrimidine-4,6-diamine
CID 106106755
2-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine
CID 106104020
3-methyl-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
CID 106105331
4-N-[2-(1-methylpyrazol-3-yl)ethyl]quinoline-4,8-diamine
CID 106104004
2-amino-3-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
CID 106105322
5-methyl-2-N-[2-(1-methylpyrazol-3-yl)ethyl]pyridine-2,3-diamine
CID 106104117
6-amino-5-[2-(1-methylpyrazol-3-yl)ethylamino]-1-propylpyrimidine-2,4-dione
CID 104626403

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-(1-methylpyrazol-3-yl)ethylamino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-[2-(1-methylpyrazol-3-yl)ethylamino]-3H-1,3-benzoxazol-2-one (CID 106104023) is 6-amino-5-[2-(1-methylpyrazol-3-yl)ethylamino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-[2-(1-methylpyrazol-3-yl)ethylamino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-[2-(1-methylpyrazol-3-yl)ethylamino]-3H-1,3-benzoxazol-2-one is Cn1ccc(CCNc2cc3[nH]c(=O)oc3cc2N)n1.
What is the InChIKey of 6-amino-5-[2-(1-methylpyrazol-3-yl)ethylamino]-3H-1,3-benzoxazol-2-one?
The InChIKey is BOXPMYJKMVFBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-18-5-3-8(17-18)2-4-15-10-7-11-12(6-9(10)14)20-13(19)16-11/h3,5-7,15H,2,4,14H2,1H3,(H,16,19).
What are the key properties of 6-amino-5-[2-(1-methylpyrazol-3-yl)ethylamino]-3H-1,3-benzoxazol-2-one?
6-amino-5-[2-(1-methylpyrazol-3-yl)ethylamino]-3H-1,3-benzoxazol-2-one has a molecular weight of 273.30 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-(1-methylpyrazol-3-yl)ethylamino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 106104023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).