7-(1H-pyrazol-5-ylmethylamino)-4H-1,4-benzoxazin-3-one

C12H12N4O2 — CID 75521753

IUPAC7-(1H-pyrazol-5-ylmethylamino)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(NCc3ccn[nH]3)ccc2N1
InChIInChI=1S/C12H12N4O2/c17-12-7-18-11-5-8(1-2-10(11)15-12)13-6-9-3-4-14-16-9/h1-5,13H,6-7H2,(H,14,16)(H,15,17)
InChIKeyJTEVMRPGONLLSL-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.35
Rot. Bonds3

About 7-(1H-pyrazol-5-ylmethylamino)-4H-1,4-benzoxazin-3-one

7-(1H-pyrazol-5-ylmethylamino)-4H-1,4-benzoxazin-3-one (PubChem CID 75521753) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 7-(1H-pyrazol-5-ylmethylamino)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(1H-pyrazol-5-ylmethylamino)-4H-1,4-benzoxazin-3-one
PubChem CID75521753
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name7-(1H-pyrazol-5-ylmethylamino)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(NCc3ccn[nH]3)ccc2N1
InChIInChI=1S/C12H12N4O2/c17-12-7-18-11-5-8(1-2-10(11)15-12)13-6-9-3-4-14-16-9/h1-5,13H,6-7H2,(H,14,16)(H,15,17)
InChIKeyJTEVMRPGONLLSL-UHFFFAOYSA-N
XLogP1.35
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(4-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 24867130
7-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 82212135
7-[(4-methoxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 24886438
7-[(3-methoxy-4-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 99840885
7-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 75518165
6-(pyridin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 28651604
7-[(5-methoxy-1-benzofuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 75521748
1-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(1H-pyrazol-5-ylmethyl)urea
CID 94120512
6-[(2-methylpyrimidin-4-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62747139
6-[(2-ethylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 115761931
N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyridine-2-carboxamide
CID 56587899
6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60789039

Frequently Asked Questions

What is the IUPAC name of 7-(1H-pyrazol-5-ylmethylamino)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-(1H-pyrazol-5-ylmethylamino)-4H-1,4-benzoxazin-3-one (CID 75521753) is 7-(1H-pyrazol-5-ylmethylamino)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(1H-pyrazol-5-ylmethylamino)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(1H-pyrazol-5-ylmethylamino)-4H-1,4-benzoxazin-3-one is O=C1COc2cc(NCc3ccn[nH]3)ccc2N1.
What is the InChIKey of 7-(1H-pyrazol-5-ylmethylamino)-4H-1,4-benzoxazin-3-one?
The InChIKey is JTEVMRPGONLLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c17-12-7-18-11-5-8(1-2-10(11)15-12)13-6-9-3-4-14-16-9/h1-5,13H,6-7H2,(H,14,16)(H,15,17).
What are the key properties of 7-(1H-pyrazol-5-ylmethylamino)-4H-1,4-benzoxazin-3-one?
7-(1H-pyrazol-5-ylmethylamino)-4H-1,4-benzoxazin-3-one has a molecular weight of 244.25 g/mol, XLogP of 1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-pyrazol-5-ylmethylamino)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 75521753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).