7-amino-6-[2-(1-methylpyrazol-4-yl)ethylamino]-4H-1,4-benzoxazin-3-one

C14H17N5O2 — CID 80685011

IUPAC7-amino-6-[2-(1-methylpyrazol-4-yl)ethylamino]-4H-1,4-benzoxazin-3-one
SMILESCn1cc(CCNc2cc3c(cc2N)OCC(=O)N3)cn1
InChIInChI=1S/C14H17N5O2/c1-19-7-9(6-17-19)2-3-16-11-5-12-13(4-10(11)15)21-8-14(20)18-12/h4-7,16H,2-3,8,15H2,1H3,(H,18,20)
InChIKeyIKHWYKHLOJQMDD-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.99
Rot. Bonds4

About 7-amino-6-[2-(1-methylpyrazol-4-yl)ethylamino]-4H-1,4-benzoxazin-3-one

7-amino-6-[2-(1-methylpyrazol-4-yl)ethylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 80685011) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 7-amino-6-[2-(1-methylpyrazol-4-yl)ethylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-[2-(1-methylpyrazol-4-yl)ethylamino]-4H-1,4-benzoxazin-3-one
PubChem CID80685011
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name7-amino-6-[2-(1-methylpyrazol-4-yl)ethylamino]-4H-1,4-benzoxazin-3-one
SMILESCn1cc(CCNc2cc3c(cc2N)OCC(=O)N3)cn1
InChIInChI=1S/C14H17N5O2/c1-19-7-9(6-17-19)2-3-16-11-5-12-13(4-10(11)15)21-8-14(20)18-12/h4-7,16H,2-3,8,15H2,1H3,(H,18,20)
InChIKeyIKHWYKHLOJQMDD-UHFFFAOYSA-N
XLogP0.99
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.99
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-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 80681156
7-amino-6-(ethylamino)-4H-1,4-benzoxazin-3-one
CID 43479176
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
7-amino-6-(5-hydroxypentylamino)-4H-1,4-benzoxazin-3-one
CID 107316519
6-[(1-methylpyrazol-4-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651694
7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one
CID 79561041
7-amino-6-(1-methylpyrazol-4-yl)oxy-4H-1,4-benzoxazin-3-one
CID 116792304
4,5-dimethoxy-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 83007960
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-N-methylacetamide
CID 43479338
4-methyl-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 80681002
7-amino-6-[(3-methyl-4-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 114698352

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-[2-(1-methylpyrazol-4-yl)ethylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-[2-(1-methylpyrazol-4-yl)ethylamino]-4H-1,4-benzoxazin-3-one (CID 80685011) is 7-amino-6-[2-(1-methylpyrazol-4-yl)ethylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-[2-(1-methylpyrazol-4-yl)ethylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-[2-(1-methylpyrazol-4-yl)ethylamino]-4H-1,4-benzoxazin-3-one is Cn1cc(CCNc2cc3c(cc2N)OCC(=O)N3)cn1.
What is the InChIKey of 7-amino-6-[2-(1-methylpyrazol-4-yl)ethylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is IKHWYKHLOJQMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-19-7-9(6-17-19)2-3-16-11-5-12-13(4-10(11)15)21-8-14(20)18-12/h4-7,16H,2-3,8,15H2,1H3,(H,18,20).
What are the key properties of 7-amino-6-[2-(1-methylpyrazol-4-yl)ethylamino]-4H-1,4-benzoxazin-3-one?
7-amino-6-[2-(1-methylpyrazol-4-yl)ethylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 287.32 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-[2-(1-methylpyrazol-4-yl)ethylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 80685011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).