ethyl 2-[1-[3-(aziridin-2-yl)-5-fluorophenyl]pyrazol-3-yl]oxyacetate

C15H16FN3O3 — CID 145347411

IUPACethyl 2-[1-[3-(aziridin-2-yl)-5-fluorophenyl]pyrazol-3-yl]oxyacetate
SMILESCCOC(=O)COc1ccn(-c2cc(F)cc(C3CN3)c2)n1
InChIInChI=1S/C15H16FN3O3/c1-2-21-15(20)9-22-14-3-4-19(18-14)12-6-10(13-8-17-13)5-11(16)7-12/h3-7,13,17H,2,8-9H2,1H3
InChIKeyDJEVDFOGRPOEDW-UHFFFAOYSA-N
MW305.31 g/mol
LogP1.60
Rot. Bonds6

About ethyl 2-[1-[3-(aziridin-2-yl)-5-fluorophenyl]pyrazol-3-yl]oxyacetate

ethyl 2-[1-[3-(aziridin-2-yl)-5-fluorophenyl]pyrazol-3-yl]oxyacetate (PubChem CID 145347411) has the molecular formula C15H16FN3O3 and a molecular weight of 305.31 g/mol. Its IUPAC name is ethyl 2-[1-[3-(aziridin-2-yl)-5-fluorophenyl]pyrazol-3-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[1-[3-(aziridin-2-yl)-5-fluorophenyl]pyrazol-3-yl]oxyacetate
PubChem CID145347411
Molecular FormulaC15H16FN3O3
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC Nameethyl 2-[1-[3-(aziridin-2-yl)-5-fluorophenyl]pyrazol-3-yl]oxyacetate
SMILESCCOC(=O)COc1ccn(-c2cc(F)cc(C3CN3)c2)n1
InChIInChI=1S/C15H16FN3O3/c1-2-21-15(20)9-22-14-3-4-19(18-14)12-6-10(13-8-17-13)5-11(16)7-12/h3-7,13,17H,2,8-9H2,1H3
InChIKeyDJEVDFOGRPOEDW-UHFFFAOYSA-N
XLogP1.60
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-pyrazolo[1,5-a]pyridin-2-yloxyacetate
CID 22402125
ethyl 2-[1-(3-cyano-5-fluorophenyl)-4-methylpyrazol-3-yl]oxyacetate
CID 130223141
1-[3-(aziridin-2-yl)-5-fluorophenyl]-3-ethynyl-4-methylpyrazole
CID 145347379
ethyl 1-(3,5-difluorophenyl)-4-(4-fluorophenyl)pyrazole-3-carboxylate
CID 175491386
ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate
CID 139293918
ethyl 2-[4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]phenoxy]acetate;hydrochloride
CID 120768431
ethyl 2-[2-(bromomethyl)-5-fluorophenoxy]acetate
CID 21035356
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
ethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
CID 2149417
sodium;(4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid;ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;hydroxide
CID 157149702
ethyl 2-(1-methyl-5-pyrimidin-2-ylpyrazol-3-yl)oxyacetate
CID 174197140
ethyl 2-[(4-propyl-2-pyridinyl)oxy]acetate
CID 143887613

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[3-(aziridin-2-yl)-5-fluorophenyl]pyrazol-3-yl]oxyacetate?
The IUPAC name of ethyl 2-[1-[3-(aziridin-2-yl)-5-fluorophenyl]pyrazol-3-yl]oxyacetate (CID 145347411) is ethyl 2-[1-[3-(aziridin-2-yl)-5-fluorophenyl]pyrazol-3-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[1-[3-(aziridin-2-yl)-5-fluorophenyl]pyrazol-3-yl]oxyacetate?
The canonical SMILES for ethyl 2-[1-[3-(aziridin-2-yl)-5-fluorophenyl]pyrazol-3-yl]oxyacetate is CCOC(=O)COc1ccn(-c2cc(F)cc(C3CN3)c2)n1.
What is the InChIKey of ethyl 2-[1-[3-(aziridin-2-yl)-5-fluorophenyl]pyrazol-3-yl]oxyacetate?
The InChIKey is DJEVDFOGRPOEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3/c1-2-21-15(20)9-22-14-3-4-19(18-14)12-6-10(13-8-17-13)5-11(16)7-12/h3-7,13,17H,2,8-9H2,1H3.
What are the key properties of ethyl 2-[1-[3-(aziridin-2-yl)-5-fluorophenyl]pyrazol-3-yl]oxyacetate?
ethyl 2-[1-[3-(aziridin-2-yl)-5-fluorophenyl]pyrazol-3-yl]oxyacetate has a molecular weight of 305.31 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[3-(aziridin-2-yl)-5-fluorophenyl]pyrazol-3-yl]oxyacetate is sourced from PubChem (CID 145347411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).