ethyl 5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C19H18F2N4O2 — CID 56944760

IUPACethyl 5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cccc(F)c3)nc12
InChIInChI=1S/C19H18F2N4O2/c1-2-27-19(26)15-10-22-25-7-6-17(23-18(15)25)24-11-14(21)9-16(24)12-4-3-5-13(20)8-12/h3-8,10,14,16H,2,9,11H2,1H3/t14-,16+/m0/s1
InChIKeyORSQVWVJUMOMBS-GOEBONIOSA-N
MW372.38 g/mol
LogP3.33
Rot. Bonds4

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

ethyl 5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 56944760) has the molecular formula C19H18F2N4O2 and a molecular weight of 372.38 g/mol. Its IUPAC name is ethyl 5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID56944760
Molecular FormulaC19H18F2N4O2
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Nameethyl 5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cccc(F)c3)nc12
InChIInChI=1S/C19H18F2N4O2/c1-2-27-19(26)15-10-22-25-7-6-17(23-18(15)25)24-11-14(21)9-16(24)12-4-3-5-13(20)8-12/h3-8,10,14,16H,2,9,11H2,1H3/t14-,16+/m0/s1
InChIKeyORSQVWVJUMOMBS-GOEBONIOSA-N
XLogP3.33
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 56944760) is ethyl 5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cccc(F)c3)nc12.
What is the InChIKey of ethyl 5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is ORSQVWVJUMOMBS-GOEBONIOSA-N. The full InChI is InChI=1S/C19H18F2N4O2/c1-2-27-19(26)15-10-22-25-7-6-17(23-18(15)25)24-11-14(21)9-16(24)12-4-3-5-13(20)8-12/h3-8,10,14,16H,2,9,11H2,1H3/t14-,16+/m0/s1.
What are the key properties of ethyl 5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 372.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 56944760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).