1-(aziridin-1-yl)-2-(5-methyl-1H-pyrazol-3-yl)ethanone

C8H11N3O — CID 130643669

IUPAC1-(aziridin-1-yl)-2-(5-methyl-1H-pyrazol-3-yl)ethanone
SMILESCc1cc(CC(=O)N2CC2)n[nH]1
InChIInChI=1S/C8H11N3O/c1-6-4-7(10-9-6)5-8(12)11-2-3-11/h4H,2-3,5H2,1H3,(H,9,10)
InChIKeyKXNWIDLAWQDBQP-UHFFFAOYSA-N
MW165.20 g/mol
LogP0.10
Rot. Bonds2

About 1-(aziridin-1-yl)-2-(5-methyl-1H-pyrazol-3-yl)ethanone

1-(aziridin-1-yl)-2-(5-methyl-1H-pyrazol-3-yl)ethanone (PubChem CID 130643669) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 1-(aziridin-1-yl)-2-(5-methyl-1H-pyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(aziridin-1-yl)-2-(5-methyl-1H-pyrazol-3-yl)ethanone
PubChem CID130643669
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name1-(aziridin-1-yl)-2-(5-methyl-1H-pyrazol-3-yl)ethanone
SMILESCc1cc(CC(=O)N2CC2)n[nH]1
InChIInChI=1S/C8H11N3O/c1-6-4-7(10-9-6)5-8(12)11-2-3-11/h4H,2-3,5H2,1H3,(H,9,10)
InChIKeyKXNWIDLAWQDBQP-UHFFFAOYSA-N
XLogP0.10
TPSA48.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-methyl-1H-pyrazol-3-yl)-1-piperidin-1-ylethanone
CID 110848830
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone
CID 124590634
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone
CID 119934619
1-[4-(3-bromophenyl)piperazin-1-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone
CID 136542143
1-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone
CID 136518974
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-methyl-1H-pyrazol-3-yl)ethanone;hydrochloride
CID 120815701
1-[3-[1-(cyclohexanecarbonyl)piperidin-3-yl]pyrrolidin-1-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone
CID 167954604
2-[4-(5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 87021241
1-[4-(1-methylindol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone
CID 126806058
(3S)-1-(azepan-1-yl)-3-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]butan-1-one
CID 97104008
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone;hydrochloride
CID 120740892
5-methyl-3-(pyrrolidin-1-ylmethyl)-1H-pyrazole
CID 126990232

Frequently Asked Questions

What is the IUPAC name of 1-(aziridin-1-yl)-2-(5-methyl-1H-pyrazol-3-yl)ethanone?
The IUPAC name of 1-(aziridin-1-yl)-2-(5-methyl-1H-pyrazol-3-yl)ethanone (CID 130643669) is 1-(aziridin-1-yl)-2-(5-methyl-1H-pyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(aziridin-1-yl)-2-(5-methyl-1H-pyrazol-3-yl)ethanone?
The canonical SMILES for 1-(aziridin-1-yl)-2-(5-methyl-1H-pyrazol-3-yl)ethanone is Cc1cc(CC(=O)N2CC2)n[nH]1.
What is the InChIKey of 1-(aziridin-1-yl)-2-(5-methyl-1H-pyrazol-3-yl)ethanone?
The InChIKey is KXNWIDLAWQDBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c1-6-4-7(10-9-6)5-8(12)11-2-3-11/h4H,2-3,5H2,1H3,(H,9,10).
What are the key properties of 1-(aziridin-1-yl)-2-(5-methyl-1H-pyrazol-3-yl)ethanone?
1-(aziridin-1-yl)-2-(5-methyl-1H-pyrazol-3-yl)ethanone has a molecular weight of 165.20 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aziridin-1-yl)-2-(5-methyl-1H-pyrazol-3-yl)ethanone is sourced from PubChem (CID 130643669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).