ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C19H19FN4O4 — CID 129068380

IUPACethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3C[C@H](O)CC3c3cc(F)ccc3O)nc12
InChIInChI=1S/C19H19FN4O4/c1-2-28-19(27)14-9-21-24-6-5-17(22-18(14)24)23-10-12(25)8-15(23)13-7-11(20)3-4-16(13)26/h3-7,9,12,15,25-26H,2,8,10H2,1H3/t12-,15?/m1/s1
InChIKeyMDKLWTPOQXIQQX-KEKZHRQWSA-N
MW386.38 g/mol
LogP2.06
Rot. Bonds4

About ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 129068380) has the molecular formula C19H19FN4O4 and a molecular weight of 386.38 g/mol. Its IUPAC name is ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID129068380
Molecular FormulaC19H19FN4O4
Molecular Weight386.38 g/mol
Exact Mass386.14
IUPAC Nameethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3C[C@H](O)CC3c3cc(F)ccc3O)nc12
InChIInChI=1S/C19H19FN4O4/c1-2-28-19(27)14-9-21-24-6-5-17(22-18(14)24)23-10-12(25)8-15(23)13-7-11(20)3-4-16(13)26/h3-7,9,12,15,25-26H,2,8,10H2,1H3/t12-,15?/m1/s1
InChIKeyMDKLWTPOQXIQQX-KEKZHRQWSA-N
XLogP2.06
TPSA100.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 162059591
ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 142589603
ethyl 5-[4-acetyloxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 77197170
ethyl 5-[2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 56944945
ethyl 5-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 77197107
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-(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-[2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 123667329
ethyl 5-[2-(5-fluoro-2-oxo-1H-pyridin-3-yl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 146531002
ethyl 5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 122672896
5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile;5-[(2S,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile;5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[(2S,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 162059586

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 129068380) is ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N3C[C@H](O)CC3c3cc(F)ccc3O)nc12.
What is the InChIKey of ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is MDKLWTPOQXIQQX-KEKZHRQWSA-N. The full InChI is InChI=1S/C19H19FN4O4/c1-2-28-19(27)14-9-21-24-6-5-17(22-18(14)24)23-10-12(25)8-15(23)13-7-11(20)3-4-16(13)26/h3-7,9,12,15,25-26H,2,8,10H2,1H3/t12-,15?/m1/s1.
What are the key properties of ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 386.38 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 129068380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).