1-(aziridin-1-yl)-2-(4-bromopyrazol-1-yl)propan-1-one

C8H10BrN3O — CID 130734809

IUPAC1-(aziridin-1-yl)-2-(4-bromopyrazol-1-yl)propan-1-one
SMILESCC(C(=O)N1CC1)n1cc(Br)cn1
InChIInChI=1S/C8H10BrN3O/c1-6(8(13)11-2-3-11)12-5-7(9)4-10-12/h4-6H,2-3H2,1H3
InChIKeyHIDGZQVMQVWLJI-UHFFFAOYSA-N
MW244.09 g/mol
LogP1.05
Rot. Bonds2

About 1-(aziridin-1-yl)-2-(4-bromopyrazol-1-yl)propan-1-one

1-(aziridin-1-yl)-2-(4-bromopyrazol-1-yl)propan-1-one (PubChem CID 130734809) has the molecular formula C8H10BrN3O and a molecular weight of 244.09 g/mol. Its IUPAC name is 1-(aziridin-1-yl)-2-(4-bromopyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(aziridin-1-yl)-2-(4-bromopyrazol-1-yl)propan-1-one
PubChem CID130734809
Molecular FormulaC8H10BrN3O
Molecular Weight244.09 g/mol
Exact Mass243.00
IUPAC Name1-(aziridin-1-yl)-2-(4-bromopyrazol-1-yl)propan-1-one
SMILESCC(C(=O)N1CC1)n1cc(Br)cn1
InChIInChI=1S/C8H10BrN3O/c1-6(8(13)11-2-3-11)12-5-7(9)4-10-12/h4-6H,2-3H2,1H3
InChIKeyHIDGZQVMQVWLJI-UHFFFAOYSA-N
XLogP1.05
TPSA37.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 51.05
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

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CID 60582948
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CID 50988940
2-(4-Bromo-1H-pyrazol-1-yl)-N-propylpropanamide
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2-(4-bromopyrazol-1-yl)-N-(2-methoxyethyl)propanamide
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2-(4-bromopyrazol-1-yl)-N-(3-methoxypropyl)propanamide
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CID 19537734
2-(4-bromopyrazol-1-yl)-N-[3-(diethylamino)propyl]propanamide
CID 19537737
2-(4-Bromopyrazol-1-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 45153794
2-(4-Bromopyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 45153795
2-(4-Bromo-1H-pyrazol-1-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 45153809
2-(4-Bromopyrazol-1-yl)-1-(4-propylpiperazin-1-yl)propan-1-one
CID 56725086
2-(4-Bromo-1H-pyrazol-1-yl)-1-morpholinopropan-1-one
CID 56828824

Frequently Asked Questions

What is the IUPAC name of 1-(aziridin-1-yl)-2-(4-bromopyrazol-1-yl)propan-1-one?
The IUPAC name of 1-(aziridin-1-yl)-2-(4-bromopyrazol-1-yl)propan-1-one (CID 130734809) is 1-(aziridin-1-yl)-2-(4-bromopyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(aziridin-1-yl)-2-(4-bromopyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-(aziridin-1-yl)-2-(4-bromopyrazol-1-yl)propan-1-one is CC(C(=O)N1CC1)n1cc(Br)cn1.
What is the InChIKey of 1-(aziridin-1-yl)-2-(4-bromopyrazol-1-yl)propan-1-one?
The InChIKey is HIDGZQVMQVWLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3O/c1-6(8(13)11-2-3-11)12-5-7(9)4-10-12/h4-6H,2-3H2,1H3.
What are the key properties of 1-(aziridin-1-yl)-2-(4-bromopyrazol-1-yl)propan-1-one?
1-(aziridin-1-yl)-2-(4-bromopyrazol-1-yl)propan-1-one has a molecular weight of 244.09 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aziridin-1-yl)-2-(4-bromopyrazol-1-yl)propan-1-one is sourced from PubChem (CID 130734809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).