6-amino-5-(1H-pyrazol-5-ylmethylamino)-3H-1,3-benzoxazol-2-one

C11H11N5O2 — CID 113307392

IUPAC6-amino-5-(1H-pyrazol-5-ylmethylamino)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1NCc1ccn[nH]1
InChIInChI=1S/C11H11N5O2/c12-7-3-10-9(15-11(17)18-10)4-8(7)13-5-6-1-2-14-16-6/h1-4,13H,5,12H2,(H,14,16)(H,15,17)
InChIKeyBUNTZOYRTKCHFR-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.04
Rot. Bonds3

About 6-amino-5-(1H-pyrazol-5-ylmethylamino)-3H-1,3-benzoxazol-2-one

6-amino-5-(1H-pyrazol-5-ylmethylamino)-3H-1,3-benzoxazol-2-one (PubChem CID 113307392) has the molecular formula C11H11N5O2 and a molecular weight of 245.24 g/mol. Its IUPAC name is 6-amino-5-(1H-pyrazol-5-ylmethylamino)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-(1H-pyrazol-5-ylmethylamino)-3H-1,3-benzoxazol-2-one
PubChem CID113307392
Molecular FormulaC11H11N5O2
Molecular Weight245.24 g/mol
Exact Mass245.09
IUPAC Name6-amino-5-(1H-pyrazol-5-ylmethylamino)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1NCc1ccn[nH]1
InChIInChI=1S/C11H11N5O2/c12-7-3-10-9(15-11(17)18-10)4-8(7)13-5-6-1-2-14-16-6/h1-4,13H,5,12H2,(H,14,16)(H,15,17)
InChIKeyBUNTZOYRTKCHFR-UHFFFAOYSA-N
XLogP1.04
TPSA112.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-5-[(4-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 115425138
6-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-3H-1,3-benzoxazol-2-one
CID 107231797
6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one
CID 115425024
2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetic acid
CID 115425524
6-amino-5-[(3-fluorophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 115425072
6-amino-5-[(1-methylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one
CID 115425272
2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethylurea
CID 83116004
N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-(1H-pyrazol-5-yl)acetamide
CID 112522925
3-amino-4-(1H-pyrazol-5-ylmethylamino)benzenesulfonamide
CID 61285265
6-amino-5-[2-(1-methylpyrazol-3-yl)ethylamino]-3H-1,3-benzoxazol-2-one
CID 106104023
4-amino-N-methyl-3-(1H-pyrazol-5-ylmethylamino)benzamide
CID 63357258
6-amino-5-(2,5-difluoroanilino)-3H-1,3-benzoxazol-2-one
CID 115425095

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(1H-pyrazol-5-ylmethylamino)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-(1H-pyrazol-5-ylmethylamino)-3H-1,3-benzoxazol-2-one (CID 113307392) is 6-amino-5-(1H-pyrazol-5-ylmethylamino)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-(1H-pyrazol-5-ylmethylamino)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-(1H-pyrazol-5-ylmethylamino)-3H-1,3-benzoxazol-2-one is Nc1cc2oc(=O)[nH]c2cc1NCc1ccn[nH]1.
What is the InChIKey of 6-amino-5-(1H-pyrazol-5-ylmethylamino)-3H-1,3-benzoxazol-2-one?
The InChIKey is BUNTZOYRTKCHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2/c12-7-3-10-9(15-11(17)18-10)4-8(7)13-5-6-1-2-14-16-6/h1-4,13H,5,12H2,(H,14,16)(H,15,17).
What are the key properties of 6-amino-5-(1H-pyrazol-5-ylmethylamino)-3H-1,3-benzoxazol-2-one?
6-amino-5-(1H-pyrazol-5-ylmethylamino)-3H-1,3-benzoxazol-2-one has a molecular weight of 245.24 g/mol, XLogP of 1.04, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(1H-pyrazol-5-ylmethylamino)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 113307392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).