6-[(2-propylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one

C15H18N4O2 — CID 114554836

IUPAC6-[(2-propylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESCCCn1nccc1CNc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H18N4O2/c1-2-7-19-12(5-6-17-19)9-16-11-3-4-14-13(8-11)18-15(20)10-21-14/h3-6,8,16H,2,7,9-10H2,1H3,(H,18,20)
InChIKeyIRTZIECUTQXYNF-UHFFFAOYSA-N
MW286.34 g/mol
LogP2.24
Rot. Bonds5

About 6-[(2-propylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one

6-[(2-propylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 114554836) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 6-[(2-propylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(2-propylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one
PubChem CID114554836
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Name6-[(2-propylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESCCCn1nccc1CNc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H18N4O2/c1-2-7-19-12(5-6-17-19)9-16-11-3-4-14-13(8-11)18-15(20)10-21-14/h3-6,8,16H,2,7,9-10H2,1H3,(H,18,20)
InChIKeyIRTZIECUTQXYNF-UHFFFAOYSA-N
XLogP2.24
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(2-propylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(2-ethylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 115761931
6-[(1-methylpyrazol-4-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651694
6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62390858
6-[(2-methylpyrimidin-4-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62747139
6-(pyridin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 28651604
4-fluoro-N-[(2-propylpyrazol-3-yl)methyl]aniline
CID 19626118
6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651607
6-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651570
6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60789039
6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one
CID 103930958
3-bromo-4-chloro-N-[(2-propylpyrazol-3-yl)methyl]aniline
CID 114555926
1-propyl-5-[(2-propylpyrazol-3-yl)methylamino]pyridin-2-one
CID 114555520

Frequently Asked Questions

What is the IUPAC name of 6-[(2-propylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(2-propylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one (CID 114554836) is 6-[(2-propylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(2-propylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(2-propylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one is CCCn1nccc1CNc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[(2-propylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is IRTZIECUTQXYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-2-7-19-12(5-6-17-19)9-16-11-3-4-14-13(8-11)18-15(20)10-21-14/h3-6,8,16H,2,7,9-10H2,1H3,(H,18,20).
What are the key properties of 6-[(2-propylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one?
6-[(2-propylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 286.34 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-propylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 114554836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).