ethyl 4-[(1-fluorocyclopropyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxylate

C22H23FN4O4 — CID 122508617

IUPACethyl 4-[(1-fluorocyclopropyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)cc1NC1(F)CC1
InChIInChI=1S/C22H23FN4O4/c1-3-31-19(28)18-17(24-22(23)9-10-22)14-27(25-18)16-6-4-5-15(13-16)7-8-21(30)11-12-26(2)20(21)29/h4-6,13-14,24,30H,3,9-12H2,1-2H3/t21-/m0/s1
InChIKeyFYORETHEBNPPJO-NRFANRHFSA-N
MW426.45 g/mol
LogP1.87
Rot. Bonds5

About ethyl 4-[(1-fluorocyclopropyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxylate

ethyl 4-[(1-fluorocyclopropyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxylate (PubChem CID 122508617) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is ethyl 4-[(1-fluorocyclopropyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1-fluorocyclopropyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxylate
PubChem CID122508617
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC Nameethyl 4-[(1-fluorocyclopropyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)cc1NC1(F)CC1
InChIInChI=1S/C22H23FN4O4/c1-3-31-19(28)18-17(24-22(23)9-10-22)14-27(25-18)16-6-4-5-15(13-16)7-8-21(30)11-12-26(2)20(21)29/h4-6,13-14,24,30H,3,9-12H2,1-2H3/t21-/m0/s1
InChIKeyFYORETHEBNPPJO-NRFANRHFSA-N
XLogP1.87
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-fluorocyclopropyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[(1-fluorocyclopropyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxylate (CID 122508617) is ethyl 4-[(1-fluorocyclopropyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(1-fluorocyclopropyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[(1-fluorocyclopropyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)cc1NC1(F)CC1.
What is the InChIKey of ethyl 4-[(1-fluorocyclopropyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxylate?
The InChIKey is FYORETHEBNPPJO-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23FN4O4/c1-3-31-19(28)18-17(24-22(23)9-10-22)14-27(25-18)16-6-4-5-15(13-16)7-8-21(30)11-12-26(2)20(21)29/h4-6,13-14,24,30H,3,9-12H2,1-2H3/t21-/m0/s1.
What are the key properties of ethyl 4-[(1-fluorocyclopropyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxylate?
ethyl 4-[(1-fluorocyclopropyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxylate has a molecular weight of 426.45 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-fluorocyclopropyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 122508617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).