1-(3-amino-1-methylpyrazol-4-yl)prop-2-yn-1-one

C7H7N3O — CID 165462722

IUPAC1-(3-amino-1-methylpyrazol-4-yl)prop-2-yn-1-one
SMILESC#CC(=O)c1cn(C)nc1N
InChIInChI=1S/C7H7N3O/c1-3-6(11)5-4-10(2)9-7(5)8/h1,4H,2H3,(H2,8,9)
InChIKeyQTMXJXRAPDDGPW-UHFFFAOYSA-N
MW149.15 g/mol
LogP-0.18
Rot. Bonds1

About 1-(3-amino-1-methylpyrazol-4-yl)prop-2-yn-1-one

1-(3-amino-1-methylpyrazol-4-yl)prop-2-yn-1-one (PubChem CID 165462722) has the molecular formula C7H7N3O and a molecular weight of 149.15 g/mol. Its IUPAC name is 1-(3-amino-1-methylpyrazol-4-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(3-amino-1-methylpyrazol-4-yl)prop-2-yn-1-one
PubChem CID165462722
Molecular FormulaC7H7N3O
Molecular Weight149.15 g/mol
Exact Mass149.06
IUPAC Name1-(3-amino-1-methylpyrazol-4-yl)prop-2-yn-1-one
SMILESC#CC(=O)c1cn(C)nc1N
InChIInChI=1S/C7H7N3O/c1-3-6(11)5-4-10(2)9-7(5)8/h1,4H,2H3,(H2,8,9)
InChIKeyQTMXJXRAPDDGPW-UHFFFAOYSA-N
XLogP-0.18
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethynyl-1-methylpyrazol-3-amine
CID 155291480
ethene-1,1-diamine;ethyl 3-amino-1-methylpyrazole-4-carboxylate
CID 123601486
1-(3-ethyl-1-methylpyrazol-4-yl)pent-4-yn-1-one
CID 102811725
4-amino-N-but-3-ynyl-1-methylpyrazole-3-carboxamide
CID 65355592
1-(3-amino-1-methylpyrazol-4-yl)-5-phenylpentan-1-one
CID 123725902
2-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 60808134
3-amino-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 169110325
2-[(3-ethyl-1-methylpyrazole-4-carbonyl)-prop-2-ynylamino]acetic acid
CID 102810254
N-but-3-yn-2-yl-3-ethyl-1-methylpyrazole-4-carboxamide
CID 104919693
2-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]-N,N-diethylacetamide
CID 61116268
4-amino-1-methyl-N-(2-prop-2-ynylsulfanylethyl)pyrazole-3-carboxamide
CID 106425236
3-carbamoyl-1-methylpyrazole-4-carboxylic acid
CID 19623313

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1-methylpyrazol-4-yl)prop-2-yn-1-one?
The IUPAC name of 1-(3-amino-1-methylpyrazol-4-yl)prop-2-yn-1-one (CID 165462722) is 1-(3-amino-1-methylpyrazol-4-yl)prop-2-yn-1-one.
What is the SMILES notation for 1-(3-amino-1-methylpyrazol-4-yl)prop-2-yn-1-one?
The canonical SMILES for 1-(3-amino-1-methylpyrazol-4-yl)prop-2-yn-1-one is C#CC(=O)c1cn(C)nc1N.
What is the InChIKey of 1-(3-amino-1-methylpyrazol-4-yl)prop-2-yn-1-one?
The InChIKey is QTMXJXRAPDDGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O/c1-3-6(11)5-4-10(2)9-7(5)8/h1,4H,2H3,(H2,8,9).
What are the key properties of 1-(3-amino-1-methylpyrazol-4-yl)prop-2-yn-1-one?
1-(3-amino-1-methylpyrazol-4-yl)prop-2-yn-1-one has a molecular weight of 149.15 g/mol, XLogP of -0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1-methylpyrazol-4-yl)prop-2-yn-1-one is sourced from PubChem (CID 165462722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).