5-[5-(2-aminoethyl)-4-bromo-1-methylpyrazol-3-yl]-3H-1,3-benzoxazol-2-one

C13H13BrN4O2 — CID 84611094

IUPAC5-[5-(2-aminoethyl)-4-bromo-1-methylpyrazol-3-yl]-3H-1,3-benzoxazol-2-one
SMILESCn1nc(-c2ccc3oc(=O)[nH]c3c2)c(Br)c1CCN
InChIInChI=1S/C13H13BrN4O2/c1-18-9(4-5-15)11(14)12(17-18)7-2-3-10-8(6-7)16-13(19)20-10/h2-3,6H,4-5,15H2,1H3,(H,16,19)
InChIKeySSSXNXRLEIAWGM-UHFFFAOYSA-N
MW337.18 g/mol
LogP1.79
Rot. Bonds3

About 5-[5-(2-aminoethyl)-4-bromo-1-methylpyrazol-3-yl]-3H-1,3-benzoxazol-2-one

5-[5-(2-aminoethyl)-4-bromo-1-methylpyrazol-3-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 84611094) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 5-[5-(2-aminoethyl)-4-bromo-1-methylpyrazol-3-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[5-(2-aminoethyl)-4-bromo-1-methylpyrazol-3-yl]-3H-1,3-benzoxazol-2-one
PubChem CID84611094
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC Name5-[5-(2-aminoethyl)-4-bromo-1-methylpyrazol-3-yl]-3H-1,3-benzoxazol-2-one
SMILESCn1nc(-c2ccc3oc(=O)[nH]c3c2)c(Br)c1CCN
InChIInChI=1S/C13H13BrN4O2/c1-18-9(4-5-15)11(14)12(17-18)7-2-3-10-8(6-7)16-13(19)20-10/h2-3,6H,4-5,15H2,1H3,(H,16,19)
InChIKeySSSXNXRLEIAWGM-UHFFFAOYSA-N
XLogP1.79
TPSA89.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,5-dimethylpyrazol-3-yl)-3H-1,3-benzoxazol-2-one
CID 116856803
5-(2-bromo-1,3-thiazol-4-yl)-3H-1,3-benzoxazol-2-one
CID 116968071
5-amino-3H-1,3-benzoxazol-2-one
CID 26856
5-pyridin-4-yl-3H-1,3-benzoxazol-2-one
CID 12851329
5-(2,5-dimethylphenyl)-3H-1,3-benzoxazol-2-one
CID 82084268
2-[5-(1,3-benzoxazol-6-yl)-4-bromo-2-methylpyrazol-3-yl]-N-methylethanamine
CID 84610340
1-[4-bromo-2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrazol-3-yl]-N-methylmethanamine
CID 84610335
[4-bromo-5-(1,2-dimethylbenzimidazol-5-yl)-2-methylpyrazol-3-yl]methanamine
CID 84609849
5-methyl-4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazole-2-carbaldehyde
CID 116867302
5-[2-(chloromethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one
CID 116878109
5-[2-(bromomethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 116970352
5-[(4-amino-2-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115134489

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-aminoethyl)-4-bromo-1-methylpyrazol-3-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[5-(2-aminoethyl)-4-bromo-1-methylpyrazol-3-yl]-3H-1,3-benzoxazol-2-one (CID 84611094) is 5-[5-(2-aminoethyl)-4-bromo-1-methylpyrazol-3-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[5-(2-aminoethyl)-4-bromo-1-methylpyrazol-3-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[5-(2-aminoethyl)-4-bromo-1-methylpyrazol-3-yl]-3H-1,3-benzoxazol-2-one is Cn1nc(-c2ccc3oc(=O)[nH]c3c2)c(Br)c1CCN.
What is the InChIKey of 5-[5-(2-aminoethyl)-4-bromo-1-methylpyrazol-3-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is SSSXNXRLEIAWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c1-18-9(4-5-15)11(14)12(17-18)7-2-3-10-8(6-7)16-13(19)20-10/h2-3,6H,4-5,15H2,1H3,(H,16,19).
What are the key properties of 5-[5-(2-aminoethyl)-4-bromo-1-methylpyrazol-3-yl]-3H-1,3-benzoxazol-2-one?
5-[5-(2-aminoethyl)-4-bromo-1-methylpyrazol-3-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 337.18 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-aminoethyl)-4-bromo-1-methylpyrazol-3-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 84611094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).