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

C22H24FN5O5 — CID 159515297

IUPACethyl (3S)-3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]butanoate
SMILESCCOC(=O)C[C@H](C)Oc1ccc(F)cc1C1CCCN1c1ccn2ncc([N+](=O)[O-])c2n1
InChIInChI=1S/C22H24FN5O5/c1-3-32-21(29)11-14(2)33-19-7-6-15(23)12-16(19)17-5-4-9-26(17)20-8-10-27-22(25-20)18(13-24-27)28(30)31/h6-8,10,12-14,17H,3-5,9,11H2,1-2H3/t14-,17?/m0/s1
InChIKeyDUKMGVBDTUHSFW-MBIQTGHCSA-N
MW457.46 g/mol
LogP3.84
Rot. Bonds8

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

ethyl (3S)-3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]butanoate (PubChem CID 159515297) has the molecular formula C22H24FN5O5 and a molecular weight of 457.46 g/mol. Its IUPAC name is ethyl (3S)-3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]butanoate
PubChem CID159515297
Molecular FormulaC22H24FN5O5
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC Nameethyl (3S)-3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]butanoate
SMILESCCOC(=O)C[C@H](C)Oc1ccc(F)cc1C1CCCN1c1ccn2ncc([N+](=O)[O-])c2n1
InChIInChI=1S/C22H24FN5O5/c1-3-32-21(29)11-14(2)33-19-7-6-15(23)12-16(19)17-5-4-9-26(17)20-8-10-27-22(25-20)18(13-24-27)28(30)31/h6-8,10,12-14,17H,3-5,9,11H2,1-2H3/t14-,17?/m0/s1
InChIKeyDUKMGVBDTUHSFW-MBIQTGHCSA-N
XLogP3.84
TPSA112.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.84
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'}

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Related Compounds

ethyl 3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propanoate
CID 158504815
5-[(2R)-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 68910098
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-[2-(2-aminoethoxy)-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 86691735
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
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-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 86664565
ethyl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 121395070
ethyl 5-[(2S)-2-[2-[2-(ethylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 153371908
5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67502090
(E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-propan-2-ylprop-2-enamide
CID 121394892

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]butanoate?
The IUPAC name of ethyl (3S)-3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]butanoate (CID 159515297) is ethyl (3S)-3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]butanoate.
What is the SMILES notation for ethyl (3S)-3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]butanoate?
The canonical SMILES for ethyl (3S)-3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]butanoate is CCOC(=O)C[C@H](C)Oc1ccc(F)cc1C1CCCN1c1ccn2ncc([N+](=O)[O-])c2n1.
What is the InChIKey of ethyl (3S)-3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]butanoate?
The InChIKey is DUKMGVBDTUHSFW-MBIQTGHCSA-N. The full InChI is InChI=1S/C22H24FN5O5/c1-3-32-21(29)11-14(2)33-19-7-6-15(23)12-16(19)17-5-4-9-26(17)20-8-10-27-22(25-20)18(13-24-27)28(30)31/h6-8,10,12-14,17H,3-5,9,11H2,1-2H3/t14-,17?/m0/s1.
What are the key properties of ethyl (3S)-3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]butanoate?
ethyl (3S)-3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]butanoate has a molecular weight of 457.46 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]butanoate is sourced from PubChem (CID 159515297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).