5-(5-amino-1H-pyrazol-4-yl)-4H-1,4-benzoxazin-3-one

C11H10N4O2 — CID 117332229

IUPAC5-(5-amino-1H-pyrazol-4-yl)-4H-1,4-benzoxazin-3-one
SMILESNc1[nH]ncc1-c1cccc2c1NC(=O)CO2
InChIInChI=1S/C11H10N4O2/c12-11-7(4-13-15-11)6-2-1-3-8-10(6)14-9(16)5-17-8/h1-4H,5H2,(H,14,16)(H3,12,13,15)
InChIKeyZTQVYYVHOYCOSA-UHFFFAOYSA-N
MW230.23 g/mol
LogP0.99
Rot. Bonds1

About 5-(5-amino-1H-pyrazol-4-yl)-4H-1,4-benzoxazin-3-one

5-(5-amino-1H-pyrazol-4-yl)-4H-1,4-benzoxazin-3-one (PubChem CID 117332229) has the molecular formula C11H10N4O2 and a molecular weight of 230.23 g/mol. Its IUPAC name is 5-(5-amino-1H-pyrazol-4-yl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-(5-amino-1H-pyrazol-4-yl)-4H-1,4-benzoxazin-3-one
PubChem CID117332229
Molecular FormulaC11H10N4O2
Molecular Weight230.23 g/mol
Exact Mass230.08
IUPAC Name5-(5-amino-1H-pyrazol-4-yl)-4H-1,4-benzoxazin-3-one
SMILESNc1[nH]ncc1-c1cccc2c1NC(=O)CO2
InChIInChI=1S/C11H10N4O2/c12-11-7(4-13-15-11)6-2-1-3-8-10(6)14-9(16)5-17-8/h1-4H,5H2,(H,14,16)(H3,12,13,15)
InChIKeyZTQVYYVHOYCOSA-UHFFFAOYSA-N
XLogP0.99
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-1H-pyrazol-4-yl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-(5-amino-1H-pyrazol-4-yl)-4H-1,4-benzoxazin-3-one (CID 117332229) is 5-(5-amino-1H-pyrazol-4-yl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-(5-amino-1H-pyrazol-4-yl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-(5-amino-1H-pyrazol-4-yl)-4H-1,4-benzoxazin-3-one is Nc1[nH]ncc1-c1cccc2c1NC(=O)CO2.
What is the InChIKey of 5-(5-amino-1H-pyrazol-4-yl)-4H-1,4-benzoxazin-3-one?
The InChIKey is ZTQVYYVHOYCOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2/c12-11-7(4-13-15-11)6-2-1-3-8-10(6)14-9(16)5-17-8/h1-4H,5H2,(H,14,16)(H3,12,13,15).
What are the key properties of 5-(5-amino-1H-pyrazol-4-yl)-4H-1,4-benzoxazin-3-one?
5-(5-amino-1H-pyrazol-4-yl)-4H-1,4-benzoxazin-3-one has a molecular weight of 230.23 g/mol, XLogP of 0.99, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-1H-pyrazol-4-yl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 117332229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).