(5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone

C13H14N4O2 — CID 117213570

IUPAC(5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESCn1ncc(C(=O)N2CCOc3ccccc32)c1N
InChIInChI=1S/C13H14N4O2/c1-16-12(14)9(8-15-16)13(18)17-6-7-19-11-5-3-2-4-10(11)17/h2-5,8H,6-7,14H2,1H3
InChIKeyONBYOVZKQLFWPE-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.04
Rot. Bonds1

About (5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone

(5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone (PubChem CID 117213570) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is (5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone.

Molecular Properties

Compound Name(5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
PubChem CID117213570
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name(5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESCn1ncc(C(=O)N2CCOc3ccccc32)c1N
InChIInChI=1S/C13H14N4O2/c1-16-12(14)9(8-15-16)13(18)17-6-7-19-11-5-3-2-4-10(11)17/h2-5,8H,6-7,14H2,1H3
InChIKeyONBYOVZKQLFWPE-UHFFFAOYSA-N
XLogP1.04
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-amino-2,4-dimethylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 102705146
(3-amino-2-chlorophenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 115930230
(2-amino-4-fluorophenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 63109754
2,3-dihydro-1,4-benzoxazin-4-yl-(4,5-dimethylthiophen-3-yl)methanone
CID 84554311
2,3-dihydro-1,4-benzoxazin-4-yl(naphthalen-1-yl)methanone
CID 46299935
3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
CID 61259094
(2-chloro-5-fluoro-3-pyridinyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 103891964
5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyridine-2-carboxylic acid
CID 117213074
(5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 65360475
(5-amino-1-methylpyrazol-4-yl)-(1,3-dihydroisoindol-2-yl)methanone
CID 113288574
2-[[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-pyridinyl]sulfanyl]propanoic acid
CID 171351668
(6-bromo-3-pyridinyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 66464478

Frequently Asked Questions

What is the IUPAC name of (5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The IUPAC name of (5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone (CID 117213570) is (5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone.
What is the SMILES notation for (5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The canonical SMILES for (5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone is Cn1ncc(C(=O)N2CCOc3ccccc32)c1N.
What is the InChIKey of (5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The InChIKey is ONBYOVZKQLFWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-16-12(14)9(8-15-16)13(18)17-6-7-19-11-5-3-2-4-10(11)17/h2-5,8H,6-7,14H2,1H3.
What are the key properties of (5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
(5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone has a molecular weight of 258.28 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone is sourced from PubChem (CID 117213570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).