[(2R,4S)-1-(1,5-dimethylpyrazole-3-carbonyl)-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone

C21H26N4O4 — CID 110196826

IUPAC[(2R,4S)-1-(1,5-dimethylpyrazole-3-carbonyl)-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESCc1cc(C(=O)N2C[C@@H](Oc3ccccc3)C[C@@H]2C(=O)N2CCOCC2)nn1C
InChIInChI=1S/C21H26N4O4/c1-15-12-18(22-23(15)2)20(26)25-14-17(29-16-6-4-3-5-7-16)13-19(25)21(27)24-8-10-28-11-9-24/h3-7,12,17,19H,8-11,13-14H2,1-2H3/t17-,19+/m0/s1
InChIKeyQXUMGNKPYDKCFX-PKOBYXMFSA-N
MW398.46 g/mol
LogP1.25
Rot. Bonds4

About [(2R,4S)-1-(1,5-dimethylpyrazole-3-carbonyl)-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone

[(2R,4S)-1-(1,5-dimethylpyrazole-3-carbonyl)-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone (PubChem CID 110196826) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is [(2R,4S)-1-(1,5-dimethylpyrazole-3-carbonyl)-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2R,4S)-1-(1,5-dimethylpyrazole-3-carbonyl)-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone
PubChem CID110196826
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name[(2R,4S)-1-(1,5-dimethylpyrazole-3-carbonyl)-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESCc1cc(C(=O)N2C[C@@H](Oc3ccccc3)C[C@@H]2C(=O)N2CCOCC2)nn1C
InChIInChI=1S/C21H26N4O4/c1-15-12-18(22-23(15)2)20(26)25-14-17(29-16-6-4-3-5-7-16)13-19(25)21(27)24-8-10-28-11-9-24/h3-7,12,17,19H,8-11,13-14H2,1-2H3/t17-,19+/m0/s1
InChIKeyQXUMGNKPYDKCFX-PKOBYXMFSA-N
XLogP1.25
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

butyl 4-{2-[(5-{2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy}-1-phenyl-1H-pyrazol-3-yl)formamido]acetyl}piperazine-1-carboxylate
CID 66855377
4-[(S)-4-Acetylamino-2-({5-[2-((S)-2-cyclobutylcarbamoyl-pyrrolidin-1-yl)-2-oxo-ethoxy]-1-phenyl-1H-pyrazole-3-carbonyl}-amino)-butyryl]-piperazine-1-carboxylic acid ethyl ester
CID 44128900
4-[2-({5-[2-((S)-2-Cyclobutylcarbamoyl-pyrrolidin-1-yl)-2-oxo-ethoxy]-1-phenyl-1H-pyrazole-3-carbonyl}-amino)-acetyl]-piperazine-1-carboxylic acid ethyl ester
CID 44129451
2-[6-(3-methoxyphenyl)-4-oxo-2-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrazin-5-yl]-N-propan-2-ylacetamide
CID 49865463
5-(2,4-difluoro-phenyl)-2-phenoxymethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 57411802
4-[(S)-4-Amino-2-({5-[2-((S)-2-cyclobutylcarbamoyl-pyrrolidin-1-yl)-2-oxo-ethoxy]-1-phenyl-1H-pyrazole-3-carbonyl}-amino)-butyryl]-piperazine-1-carboxylic acid ethyl ester
CID 66854919
4-[(S)-2-({5-[2-((S)-2-Cyclobutylcarbamoyl-pyrrolidin-1-yl)-2-oxo-ethoxy]-1-phenyl-1H-pyrazole-3-carbonyl}-amino)-propionyl]-piperazine-1-carboxylic acid ethyl ester
CID 66855175
ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanoyl]piperazine-1-carboxylate
CID 66856100
5-(2-Fluorophenyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67973795
5-(3,4-Difluorophenyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67973817
5-(4-Methoxyphenyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67974041
2-[(4-Fluorophenoxy)methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67974346

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-1-(1,5-dimethylpyrazole-3-carbonyl)-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(2R,4S)-1-(1,5-dimethylpyrazole-3-carbonyl)-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone (CID 110196826) is [(2R,4S)-1-(1,5-dimethylpyrazole-3-carbonyl)-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(2R,4S)-1-(1,5-dimethylpyrazole-3-carbonyl)-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(2R,4S)-1-(1,5-dimethylpyrazole-3-carbonyl)-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone is Cc1cc(C(=O)N2C[C@@H](Oc3ccccc3)C[C@@H]2C(=O)N2CCOCC2)nn1C.
What is the InChIKey of [(2R,4S)-1-(1,5-dimethylpyrazole-3-carbonyl)-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is QXUMGNKPYDKCFX-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-15-12-18(22-23(15)2)20(26)25-14-17(29-16-6-4-3-5-7-16)13-19(25)21(27)24-8-10-28-11-9-24/h3-7,12,17,19H,8-11,13-14H2,1-2H3/t17-,19+/m0/s1.
What are the key properties of [(2R,4S)-1-(1,5-dimethylpyrazole-3-carbonyl)-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone?
[(2R,4S)-1-(1,5-dimethylpyrazole-3-carbonyl)-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 398.46 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-1-(1,5-dimethylpyrazole-3-carbonyl)-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 110196826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).