2-(4-iodopyrazol-1-yl)-1-pyrrolidin-1-ylethanone

C9H12IN3O — CID 5299765

IUPAC2-(4-iodopyrazol-1-yl)-1-pyrrolidin-1-ylethanone
SMILESO=C(Cn1cc(I)cn1)N1CCCC1
InChIInChI=1S/C9H12IN3O/c10-8-5-11-13(6-8)7-9(14)12-3-1-2-4-12/h5-6H,1-4,7H2
InChIKeyKAWPQSHKDHMZRX-UHFFFAOYSA-N
MW305.12 g/mol
LogP1.11
Rot. Bonds2

About 2-(4-iodopyrazol-1-yl)-1-pyrrolidin-1-ylethanone

2-(4-iodopyrazol-1-yl)-1-pyrrolidin-1-ylethanone (PubChem CID 5299765) has the molecular formula C9H12IN3O and a molecular weight of 305.12 g/mol. Its IUPAC name is 2-(4-iodopyrazol-1-yl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-iodopyrazol-1-yl)-1-pyrrolidin-1-ylethanone
PubChem CID5299765
Molecular FormulaC9H12IN3O
Molecular Weight305.12 g/mol
Exact Mass305.00
IUPAC Name2-(4-iodopyrazol-1-yl)-1-pyrrolidin-1-ylethanone
SMILESO=C(Cn1cc(I)cn1)N1CCCC1
InChIInChI=1S/C9H12IN3O/c10-8-5-11-13(6-8)7-9(14)12-3-1-2-4-12/h5-6H,1-4,7H2
InChIKeyKAWPQSHKDHMZRX-UHFFFAOYSA-N
XLogP1.11
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazole-4-carbaldehyde
CID 122240500
2-(4-ethynylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 122240514
1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 17383712
2-[4-(3-hydroxypropyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 122240516
2-(4-iodopyrazol-1-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
CID 171132699
1-(4-iodopyrazol-1-yl)-3-methylbutan-2-one
CID 78997502
CID 123280333
CID 123280333
1-(2-morpholin-4-yl-2-oxoethyl)pyrazole-4-carboxylic acid
CID 19622291
(2-oxo-2-piperidin-1-ylethyl) 2-(4-aminopyrazol-1-yl)acetate
CID 61315409
1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-iodopyrazol-1-yl)ethanone
CID 5304656
2-(4-chloropyrazol-1-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 136526860
2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;dihydrochloride
CID 121226431

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodopyrazol-1-yl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(4-iodopyrazol-1-yl)-1-pyrrolidin-1-ylethanone (CID 5299765) is 2-(4-iodopyrazol-1-yl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(4-iodopyrazol-1-yl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(4-iodopyrazol-1-yl)-1-pyrrolidin-1-ylethanone is O=C(Cn1cc(I)cn1)N1CCCC1.
What is the InChIKey of 2-(4-iodopyrazol-1-yl)-1-pyrrolidin-1-ylethanone?
The InChIKey is KAWPQSHKDHMZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O/c10-8-5-11-13(6-8)7-9(14)12-3-1-2-4-12/h5-6H,1-4,7H2.
What are the key properties of 2-(4-iodopyrazol-1-yl)-1-pyrrolidin-1-ylethanone?
2-(4-iodopyrazol-1-yl)-1-pyrrolidin-1-ylethanone has a molecular weight of 305.12 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodopyrazol-1-yl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 5299765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).