7-amino-6-[(1-methylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one

C13H15N5O2 — CID 82882719

IUPAC7-amino-6-[(1-methylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESCn1ccc(CNc2cc3c(cc2N)OCC(=O)N3)n1
InChIInChI=1S/C13H15N5O2/c1-18-3-2-8(17-18)6-15-10-5-11-12(4-9(10)14)20-7-13(19)16-11/h2-5,15H,6-7,14H2,1H3,(H,16,19)
InChIKeyVKUDFYFVFGDGQG-UHFFFAOYSA-N
MW273.30 g/mol
LogP0.95
Rot. Bonds3

About 7-amino-6-[(1-methylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one

7-amino-6-[(1-methylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 82882719) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 7-amino-6-[(1-methylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-[(1-methylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one
PubChem CID82882719
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name7-amino-6-[(1-methylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESCn1ccc(CNc2cc3c(cc2N)OCC(=O)N3)n1
InChIInChI=1S/C13H15N5O2/c1-18-3-2-8(17-18)6-15-10-5-11-12(4-9(10)14)20-7-13(19)16-11/h2-5,15H,6-7,14H2,1H3,(H,16,19)
InChIKeyVKUDFYFVFGDGQG-UHFFFAOYSA-N
XLogP0.95
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-N-[(1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 82881816
7-amino-6-(ethylamino)-4H-1,4-benzoxazin-3-one
CID 43479176
7-amino-6-[2-(1-methylpyrazol-4-yl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 80685011
7-amino-6-[(3-methyl-4-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 114698352
7-amino-6-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 63280742
7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one
CID 79561041
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-N-methylacetamide
CID 43479338
7-amino-6-(2-pyridin-2-ylethylamino)-4H-1,4-benzoxazin-3-one
CID 43479162
7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one
CID 64926874
N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide
CID 43550407
7-amino-6-(5-hydroxypentylamino)-4H-1,4-benzoxazin-3-one
CID 107316519
7-amino-6-[(2-cyclopropyl-2-hydroxyethyl)amino]-4H-1,4-benzoxazin-3-one
CID 63294887

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-[(1-methylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-[(1-methylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one (CID 82882719) is 7-amino-6-[(1-methylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-[(1-methylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-[(1-methylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one is Cn1ccc(CNc2cc3c(cc2N)OCC(=O)N3)n1.
What is the InChIKey of 7-amino-6-[(1-methylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is VKUDFYFVFGDGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-18-3-2-8(17-18)6-15-10-5-11-12(4-9(10)14)20-7-13(19)16-11/h2-5,15H,6-7,14H2,1H3,(H,16,19).
What are the key properties of 7-amino-6-[(1-methylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one?
7-amino-6-[(1-methylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 273.30 g/mol, XLogP of 0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-[(1-methylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82882719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).