3,3-difluoro-5-[[2-(4-methylpyrazol-1-yl)ethylamino]methyl]oxolan-2-one

C11H15F2N3O2 — CID 114130428

IUPAC3,3-difluoro-5-[[2-(4-methylpyrazol-1-yl)ethylamino]methyl]oxolan-2-one
SMILESCc1cnn(CCNCC2CC(F)(F)C(=O)O2)c1
InChIInChI=1S/C11H15F2N3O2/c1-8-5-15-16(7-8)3-2-14-6-9-4-11(12,13)10(17)18-9/h5,7,9,14H,2-4,6H2,1H3
InChIKeyDNKFVFOPNOVJAZ-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.73
Rot. Bonds5

About 3,3-difluoro-5-[[2-(4-methylpyrazol-1-yl)ethylamino]methyl]oxolan-2-one

3,3-difluoro-5-[[2-(4-methylpyrazol-1-yl)ethylamino]methyl]oxolan-2-one (PubChem CID 114130428) has the molecular formula C11H15F2N3O2 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3,3-difluoro-5-[[2-(4-methylpyrazol-1-yl)ethylamino]methyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-difluoro-5-[[2-(4-methylpyrazol-1-yl)ethylamino]methyl]oxolan-2-one
PubChem CID114130428
Molecular FormulaC11H15F2N3O2
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name3,3-difluoro-5-[[2-(4-methylpyrazol-1-yl)ethylamino]methyl]oxolan-2-one
SMILESCc1cnn(CCNCC2CC(F)(F)C(=O)O2)c1
InChIInChI=1S/C11H15F2N3O2/c1-8-5-15-16(7-8)3-2-14-6-9-4-11(12,13)10(17)18-9/h5,7,9,14H,2-4,6H2,1H3
InChIKeyDNKFVFOPNOVJAZ-UHFFFAOYSA-N
XLogP0.73
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]ethyl]-1,1-dimethylurea
CID 106492848
3,3-difluoro-5-[(2-methylprop-2-enylamino)methyl]oxolan-2-one
CID 106492972
5-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]pentanamide
CID 106237134
1-[2-[2-(4-methylpyrazol-1-yl)ethylamino]ethyl]pyrrolidin-2-one
CID 56780234
5-[(2,2-dimethylhydrazinyl)methyl]-3,3-difluorooxolan-2-one
CID 106492839
3,3-difluoro-5-[[(2-hydroxy-3-methylbutyl)amino]methyl]oxolan-2-one
CID 106492932
5-[(4-methylpyrazol-1-yl)methyl]-3,3-diphenyloxolan-2-one
CID 11724326
N-(2-methoxyethyl)-2-(4-methylpyrazol-1-yl)ethanamine
CID 62565066
1-(aminomethyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]cyclobutane-1-carboxamide
CID 114130261
N-[(4-methylphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 103649741
N-[2-(4-methylpyrazol-1-yl)ethyl]-3-propan-2-ylcyclobutan-1-amine
CID 103578457
1-amino-N-[2-(4-methylpyrazol-1-yl)ethyl]cyclopropane-1-carboxamide
CID 103950251

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-[[2-(4-methylpyrazol-1-yl)ethylamino]methyl]oxolan-2-one?
The IUPAC name of 3,3-difluoro-5-[[2-(4-methylpyrazol-1-yl)ethylamino]methyl]oxolan-2-one (CID 114130428) is 3,3-difluoro-5-[[2-(4-methylpyrazol-1-yl)ethylamino]methyl]oxolan-2-one.
What is the SMILES notation for 3,3-difluoro-5-[[2-(4-methylpyrazol-1-yl)ethylamino]methyl]oxolan-2-one?
The canonical SMILES for 3,3-difluoro-5-[[2-(4-methylpyrazol-1-yl)ethylamino]methyl]oxolan-2-one is Cc1cnn(CCNCC2CC(F)(F)C(=O)O2)c1.
What is the InChIKey of 3,3-difluoro-5-[[2-(4-methylpyrazol-1-yl)ethylamino]methyl]oxolan-2-one?
The InChIKey is DNKFVFOPNOVJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O2/c1-8-5-15-16(7-8)3-2-14-6-9-4-11(12,13)10(17)18-9/h5,7,9,14H,2-4,6H2,1H3.
What are the key properties of 3,3-difluoro-5-[[2-(4-methylpyrazol-1-yl)ethylamino]methyl]oxolan-2-one?
3,3-difluoro-5-[[2-(4-methylpyrazol-1-yl)ethylamino]methyl]oxolan-2-one has a molecular weight of 259.26 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5-[[2-(4-methylpyrazol-1-yl)ethylamino]methyl]oxolan-2-one is sourced from PubChem (CID 114130428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).