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

C11H13N3O — CID 122240514

IUPAC2-(4-ethynylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone
SMILESC#Cc1cnn(CC(=O)N2CCCC2)c1
InChIInChI=1S/C11H13N3O/c1-2-10-7-12-14(8-10)9-11(15)13-5-3-4-6-13/h1,7-8H,3-6,9H2
InChIKeySISYPHJWBFTHHZ-UHFFFAOYSA-N
MW203.25 g/mol
LogP0.49
Rot. Bonds2

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

2-(4-ethynylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone (PubChem CID 122240514) has the molecular formula C11H13N3O and a molecular weight of 203.25 g/mol. Its IUPAC name is 2-(4-ethynylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-ethynylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone
PubChem CID122240514
Molecular FormulaC11H13N3O
Molecular Weight203.25 g/mol
Exact Mass203.11
IUPAC Name2-(4-ethynylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone
SMILESC#Cc1cnn(CC(=O)N2CCCC2)c1
InChIInChI=1S/C11H13N3O/c1-2-10-7-12-14(8-10)9-11(15)13-5-3-4-6-13/h1,7-8H,3-6,9H2
InChIKeySISYPHJWBFTHHZ-UHFFFAOYSA-N
XLogP0.49
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-iodopyrazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 5299765
1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazole-4-carbaldehyde
CID 122240500
2-[4-(3-hydroxypropyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 122240516
1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 17383712
2-(4-chloropyrazol-1-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 136526860
ethyl 3-(4-ethynylpyrazol-1-yl)propanoate
CID 122240678
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
2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;dihydrochloride
CID 121226431
1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059933
methyl 1-(2-morpholin-4-yl-2-oxoethyl)pyrazole-4-carboxylate
CID 171315068

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethynylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(4-ethynylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone (CID 122240514) is 2-(4-ethynylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(4-ethynylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(4-ethynylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone is C#Cc1cnn(CC(=O)N2CCCC2)c1.
What is the InChIKey of 2-(4-ethynylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone?
The InChIKey is SISYPHJWBFTHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-2-10-7-12-14(8-10)9-11(15)13-5-3-4-6-13/h1,7-8H,3-6,9H2.
What are the key properties of 2-(4-ethynylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone?
2-(4-ethynylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone has a molecular weight of 203.25 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 122240514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).