2-(3,5-diamino-1-methylpyrazol-4-yl)-1-phenylethanone

C12H14N4O — CID 1473558

IUPAC2-(3,5-diamino-1-methylpyrazol-4-yl)-1-phenylethanone
SMILESCn1nc(N)c(CC(=O)c2ccccc2)c1N
InChIInChI=1S/C12H14N4O/c1-16-12(14)9(11(13)15-16)7-10(17)8-5-3-2-4-6-8/h2-6H,7,14H2,1H3,(H2,13,15)
InChIKeyZOYOZXLQNJXMJE-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.01
Rot. Bonds3

About 2-(3,5-diamino-1-methylpyrazol-4-yl)-1-phenylethanone

2-(3,5-diamino-1-methylpyrazol-4-yl)-1-phenylethanone (PubChem CID 1473558) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-(3,5-diamino-1-methylpyrazol-4-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(3,5-diamino-1-methylpyrazol-4-yl)-1-phenylethanone
PubChem CID1473558
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name2-(3,5-diamino-1-methylpyrazol-4-yl)-1-phenylethanone
SMILESCn1nc(N)c(CC(=O)c2ccccc2)c1N
InChIInChI=1S/C12H14N4O/c1-16-12(14)9(11(13)15-16)7-10(17)8-5-3-2-4-6-8/h2-6H,7,14H2,1H3,(H2,13,15)
InChIKeyZOYOZXLQNJXMJE-UHFFFAOYSA-N
XLogP1.01
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-diamino-1-phenylpyrazol-4-yl)acetic acid
CID 115056344
2-(3-amino-2-pyridinyl)-1-phenylethanone
CID 90333679
2-(1-methyltriazol-4-yl)-1-phenylethanone
CID 107046867
1-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]ethanone
CID 13297027
3-[(3,5-diamino-1-methylpyrazol-4-yl)diazenyl]benzoic acid
CID 1494767
bromomethane;2-bromo-1-phenylethanone;ethane
CID 90907138
1-(1-methylindazol-3-yl)-3-phenylpropane-1,3-dione
CID 103119110
5-amino-1-methyl-4-phenylpyrazole-3-carboxylic acid
CID 82078910
2-[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]-1-phenylethanone
CID 3931624
1-phenyl(111C)propan-1-one
CID 11159350
3-oxo-3-phenyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 110473196
chromium(2+);tris(3-oxo-3-phenylpropanoate)
CID 20833080

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diamino-1-methylpyrazol-4-yl)-1-phenylethanone?
The IUPAC name of 2-(3,5-diamino-1-methylpyrazol-4-yl)-1-phenylethanone (CID 1473558) is 2-(3,5-diamino-1-methylpyrazol-4-yl)-1-phenylethanone.
What is the SMILES notation for 2-(3,5-diamino-1-methylpyrazol-4-yl)-1-phenylethanone?
The canonical SMILES for 2-(3,5-diamino-1-methylpyrazol-4-yl)-1-phenylethanone is Cn1nc(N)c(CC(=O)c2ccccc2)c1N.
What is the InChIKey of 2-(3,5-diamino-1-methylpyrazol-4-yl)-1-phenylethanone?
The InChIKey is ZOYOZXLQNJXMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-16-12(14)9(11(13)15-16)7-10(17)8-5-3-2-4-6-8/h2-6H,7,14H2,1H3,(H2,13,15).
What are the key properties of 2-(3,5-diamino-1-methylpyrazol-4-yl)-1-phenylethanone?
2-(3,5-diamino-1-methylpyrazol-4-yl)-1-phenylethanone has a molecular weight of 230.27 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diamino-1-methylpyrazol-4-yl)-1-phenylethanone is sourced from PubChem (CID 1473558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).