ethyl 3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propanoate

C21H22FN5O5 — CID 158504815

IUPACethyl 3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propanoate
SMILESCCOC(=O)CCOc1ccc(F)cc1C1CCCN1c1ccn2ncc([N+](=O)[O-])c2n1
InChIInChI=1S/C21H22FN5O5/c1-2-31-20(28)8-11-32-18-6-5-14(22)12-15(18)16-4-3-9-25(16)19-7-10-26-21(24-19)17(13-23-26)27(29)30/h5-7,10,12-13,16H,2-4,8-9,11H2,1H3
InChIKeyAKWCUFALMAINFJ-UHFFFAOYSA-N
MW443.44 g/mol
LogP3.45
Rot. Bonds8

About ethyl 3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propanoate

ethyl 3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propanoate (PubChem CID 158504815) has the molecular formula C21H22FN5O5 and a molecular weight of 443.44 g/mol. Its IUPAC name is ethyl 3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propanoate
PubChem CID158504815
Molecular FormulaC21H22FN5O5
Molecular Weight443.44 g/mol
Exact Mass443.16
IUPAC Nameethyl 3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propanoate
SMILESCCOC(=O)CCOc1ccc(F)cc1C1CCCN1c1ccn2ncc([N+](=O)[O-])c2n1
InChIInChI=1S/C21H22FN5O5/c1-2-31-20(28)8-11-32-18-6-5-14(22)12-15(18)16-4-3-9-25(16)19-7-10-26-21(24-19)17(13-23-26)27(29)30/h5-7,10,12-13,16H,2-4,8-9,11H2,1H3
InChIKeyAKWCUFALMAINFJ-UHFFFAOYSA-N
XLogP3.45
TPSA112.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3S)-3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]butanoate
CID 159515297
5-[(2R)-2-[2-(2-aminoethoxy)-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 86691735
N-[3-[4-fluoro-2-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propyl]formamide
CID 129085415
ethyl 5-[(2R)-2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 86664567
ethyl 5-[2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 123667329
5-[(2R)-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 68910098
ethyl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 121395070
ethyl 5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 86664565
ethyl 5-[(2S)-2-[2-[2-(ethylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 153371908
lithium;2-cyclopentyl-1,4-difluorobenzene;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide
CID 157257466
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 121395110
N'-cyclopropyl-N'-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]oxamide
CID 140663095

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propanoate?
The IUPAC name of ethyl 3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propanoate (CID 158504815) is ethyl 3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propanoate.
What is the SMILES notation for ethyl 3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propanoate?
The canonical SMILES for ethyl 3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propanoate is CCOC(=O)CCOc1ccc(F)cc1C1CCCN1c1ccn2ncc([N+](=O)[O-])c2n1.
What is the InChIKey of ethyl 3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propanoate?
The InChIKey is AKWCUFALMAINFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O5/c1-2-31-20(28)8-11-32-18-6-5-14(22)12-15(18)16-4-3-9-25(16)19-7-10-26-21(24-19)17(13-23-26)27(29)30/h5-7,10,12-13,16H,2-4,8-9,11H2,1H3.
What are the key properties of ethyl 3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propanoate?
ethyl 3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propanoate has a molecular weight of 443.44 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propanoate is sourced from PubChem (CID 158504815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).