aziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone

C9H13N3O — CID 127002241

IUPACaziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone
SMILESCCn1nc(C)cc1C(=O)N1CC1
InChIInChI=1S/C9H13N3O/c1-3-12-8(6-7(2)10-12)9(13)11-4-5-11/h6H,3-5H2,1-2H3
InChIKeyHGMKFMJJRDYNNX-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.67
Rot. Bonds2

About aziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone

aziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone (PubChem CID 127002241) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is aziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Nameaziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone
PubChem CID127002241
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Nameaziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone
SMILESCCn1nc(C)cc1C(=O)N1CC1
InChIInChI=1S/C9H13N3O/c1-3-12-8(6-7(2)10-12)9(13)11-4-5-11/h6H,3-5H2,1-2H3
InChIKeyHGMKFMJJRDYNNX-UHFFFAOYSA-N
XLogP0.67
TPSA37.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[4-(2-aminoethyl)piperazin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 66128659
2-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]acetic acid
CID 79615523
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 107159927
1-(2-ethyl-5-methylpyrazole-3-carbonyl)-N'-hydroxypiperidine-4-carboximidamide
CID 77113272
(2-ethyl-5-methylpyrazol-3-yl)-(3-methylpiperazin-1-yl)methanone
CID 66121470
(3-amino-4-methylpyrrolidin-1-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 103575707
(3-amino-5-methylpiperidin-1-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 79994530
1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-methylsulfanylpiperidine-4-carbothioamide
CID 66129114
(2-ethyl-5-methylpyrazol-3-yl)-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 111109380
[2-(bromomethyl)morpholin-4-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 81210351
ethyl (3S)-1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidine-3-carboxylate
CID 81338249
1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidine-3-sulfonamide
CID 64867620

Frequently Asked Questions

What is the IUPAC name of aziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The IUPAC name of aziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone (CID 127002241) is aziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone.
What is the SMILES notation for aziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The canonical SMILES for aziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone is CCn1nc(C)cc1C(=O)N1CC1.
What is the InChIKey of aziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The InChIKey is HGMKFMJJRDYNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-3-12-8(6-7(2)10-12)9(13)11-4-5-11/h6H,3-5H2,1-2H3.
What are the key properties of aziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone?
aziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone has a molecular weight of 179.22 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 127002241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).