ethyl 3-[[(3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1H-pyrazole-5-carboxylate

C19H22N4O5 — CID 97259978

IUPACethyl 3-[[(3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)[C@H]2CC(=O)N(c3ccccc3OCC)C2)n[nH]1
InChIInChI=1S/C19H22N4O5/c1-3-27-15-8-6-5-7-14(15)23-11-12(9-17(23)24)18(25)20-16-10-13(21-22-16)19(26)28-4-2/h5-8,10,12H,3-4,9,11H2,1-2H3,(H2,20,21,22,25)/t12-/m0/s1
InChIKeyADQYVMOJXVTNPS-LBPRGKRZSA-N
MW386.41 g/mol
LogP1.98
Rot. Bonds7

About ethyl 3-[[(3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1H-pyrazole-5-carboxylate

ethyl 3-[[(3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1H-pyrazole-5-carboxylate (PubChem CID 97259978) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is ethyl 3-[[(3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[(3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1H-pyrazole-5-carboxylate
PubChem CID97259978
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Nameethyl 3-[[(3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)[C@H]2CC(=O)N(c3ccccc3OCC)C2)n[nH]1
InChIInChI=1S/C19H22N4O5/c1-3-27-15-8-6-5-7-14(15)23-11-12(9-17(23)24)18(25)20-16-10-13(21-22-16)19(26)28-4-2/h5-8,10,12H,3-4,9,11H2,1-2H3,(H2,20,21,22,25)/t12-/m0/s1
InChIKeyADQYVMOJXVTNPS-LBPRGKRZSA-N
XLogP1.98
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 154850299
1-(2-ethoxyphenyl)-N-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18886193
(3R)-N-(2,5-difluorophenyl)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40942309
(3S)-1-(2-ethoxyphenyl)-N',N'-dimethyl-5-oxopyrrolidine-3-carbohydrazide
CID 9164078
1-(2-ethoxyphenyl)-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 24980846
(3S)-1-(2-ethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2684734
(3R)-N-(2,3-dimethylphenyl)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2599596
(3S)-1-(2-ethoxyphenyl)-5-oxo-N-quinolin-3-ylpyrrolidine-3-carboxamide
CID 32838691
(3S)-N-(2-chloro-4-methylphenyl)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8885855
(3R)-1-(2-ethoxyphenyl)-5-oxo-N-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-3-carboxamide
CID 30182120
N-(3-chlorophenyl)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18886180
(3R)-N-(3-chloro-2-methylphenyl)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7456585

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[[(3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1H-pyrazole-5-carboxylate (CID 97259978) is ethyl 3-[[(3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[(3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[(3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(NC(=O)[C@H]2CC(=O)N(c3ccccc3OCC)C2)n[nH]1.
What is the InChIKey of ethyl 3-[[(3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1H-pyrazole-5-carboxylate?
The InChIKey is ADQYVMOJXVTNPS-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-3-27-15-8-6-5-7-14(15)23-11-12(9-17(23)24)18(25)20-16-10-13(21-22-16)19(26)28-4-2/h5-8,10,12H,3-4,9,11H2,1-2H3,(H2,20,21,22,25)/t12-/m0/s1.
What are the key properties of ethyl 3-[[(3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1H-pyrazole-5-carboxylate?
ethyl 3-[[(3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1H-pyrazole-5-carboxylate has a molecular weight of 386.41 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 97259978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).