acetyl-methylidene-[(1,3,5-trimethylpyrazol-4-yl)methyl]azanium

C10H16N3O+ — CID 123904671

IUPACacetyl-methylidene-[(1,3,5-trimethylpyrazol-4-yl)methyl]azanium
SMILESC=[N+](Cc1c(C)nn(C)c1C)C(C)=O
InChIInChI=1S/C10H16N3O/c1-7-10(6-12(4)9(3)14)8(2)13(5)11-7/h4,6H2,1-3,5H3/q+1
InChIKeyOJCPUNRQKIDBQG-UHFFFAOYSA-N
MW194.26 g/mol
LogP0.80
Rot. Bonds2

About acetyl-methylidene-[(1,3,5-trimethylpyrazol-4-yl)methyl]azanium

acetyl-methylidene-[(1,3,5-trimethylpyrazol-4-yl)methyl]azanium (PubChem CID 123904671) has the molecular formula C10H16N3O+ and a molecular weight of 194.26 g/mol. Its IUPAC name is acetyl-methylidene-[(1,3,5-trimethylpyrazol-4-yl)methyl]azanium.

Molecular Properties

Compound Nameacetyl-methylidene-[(1,3,5-trimethylpyrazol-4-yl)methyl]azanium
PubChem CID123904671
Molecular FormulaC10H16N3O+
Molecular Weight194.26 g/mol
Exact Mass194.13
IUPAC Nameacetyl-methylidene-[(1,3,5-trimethylpyrazol-4-yl)methyl]azanium
SMILESC=[N+](Cc1c(C)nn(C)c1C)C(C)=O
InChIInChI=1S/C10H16N3O/c1-7-10(6-12(4)9(3)14)8(2)13(5)11-7/h4,6H2,1-3,5H3/q+1
InChIKeyOJCPUNRQKIDBQG-UHFFFAOYSA-N
XLogP0.80
TPSA37.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(dimethylamino)-2-[(3,4,5-trimethyl-1H-pyrazol-1-yl)carbonyl]-2-propenenitrile
CID 1491192
(Z)-3-(dimethylamino)-2-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)carbonyl]-2-propenenitrile
CID 16195196
2,2-dibromo-N,1-dimethyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanecarboxamide
CID 4070351
[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amine
CID 7022224
1-Cyclohexyl-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazin-2-one
CID 46963063
1,3,5-Trimethyl-4-[(3-methylazetidin-1-yl)methyl]pyrazole
CID 99802468
(3,5-Dimethyl-1-propyl-1H-pyrazol-4-YL)methylamine
CID 19620896
[(1-Isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine
CID 23005637
[(3,5-Dimethyl-1-propyl-1H-pyrazol-4-YL)methyl]-amine hydrochloride
CID 54758992
1-Ethyl-5-({methyl[2-(1,3,5-trimethyl-1H-pyrazol-4-YL)ethyl]amino}methyl)-1,2-dihydropyridin-2-one
CID 53191755
Pyrrolidin-1-yl-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 23094799
(4-Propylpiperazin-1-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 40140215

Frequently Asked Questions

What is the IUPAC name of acetyl-methylidene-[(1,3,5-trimethylpyrazol-4-yl)methyl]azanium?
The IUPAC name of acetyl-methylidene-[(1,3,5-trimethylpyrazol-4-yl)methyl]azanium (CID 123904671) is acetyl-methylidene-[(1,3,5-trimethylpyrazol-4-yl)methyl]azanium.
What is the SMILES notation for acetyl-methylidene-[(1,3,5-trimethylpyrazol-4-yl)methyl]azanium?
The canonical SMILES for acetyl-methylidene-[(1,3,5-trimethylpyrazol-4-yl)methyl]azanium is C=[N+](Cc1c(C)nn(C)c1C)C(C)=O.
What is the InChIKey of acetyl-methylidene-[(1,3,5-trimethylpyrazol-4-yl)methyl]azanium?
The InChIKey is OJCPUNRQKIDBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N3O/c1-7-10(6-12(4)9(3)14)8(2)13(5)11-7/h4,6H2,1-3,5H3/q+1.
What are the key properties of acetyl-methylidene-[(1,3,5-trimethylpyrazol-4-yl)methyl]azanium?
acetyl-methylidene-[(1,3,5-trimethylpyrazol-4-yl)methyl]azanium has a molecular weight of 194.26 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl-methylidene-[(1,3,5-trimethylpyrazol-4-yl)methyl]azanium is sourced from PubChem (CID 123904671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).