(2S,4S)-4-hydroxy-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide

C17H22N4O3 — CID 91237486

IUPAC(2S,4S)-4-hydroxy-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide
SMILESCn1cc(-c2cccc(OCCNC(=O)[C@@H]3C[C@H](O)CN3)c2)cn1
InChIInChI=1S/C17H22N4O3/c1-21-11-13(9-20-21)12-3-2-4-15(7-12)24-6-5-18-17(23)16-8-14(22)10-19-16/h2-4,7,9,11,14,16,19,22H,5-6,8,10H2,1H3,(H,18,23)/t14-,16-/m0/s1
InChIKeyXQTSOVGDGDHHRR-HOCLYGCPSA-N
MW330.39 g/mol
LogP0.30
Rot. Bonds6

About (2S,4S)-4-hydroxy-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide

(2S,4S)-4-hydroxy-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide (PubChem CID 91237486) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide
PubChem CID91237486
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name(2S,4S)-4-hydroxy-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide
SMILESCn1cc(-c2cccc(OCCNC(=O)[C@@H]3C[C@H](O)CN3)c2)cn1
InChIInChI=1S/C17H22N4O3/c1-21-11-13(9-20-21)12-3-2-4-15(7-12)24-6-5-18-17(23)16-8-14(22)10-19-16/h2-4,7,9,11,14,16,19,22H,5-6,8,10H2,1H3,(H,18,23)/t14-,16-/m0/s1
InChIKeyXQTSOVGDGDHHRR-HOCLYGCPSA-N
XLogP0.30
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-tert-butylphenoxy)ethyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 119787068
(2R)-4,4-difluoro-1-methyl-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide
CID 91157958
4-hydroxy-N-(3-phenoxypropyl)pyrrolidine-2-carboxamide
CID 62378948
N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]-2-oxo-1H-pyridine-4-carboxamide
CID 90740732
N-[2-(3,5-dimethylphenoxy)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119746756
(2R,4S)-4-hydroxy-N-[2-(4-methylphenoxy)ethyl]pyrrolidine-2-carboxamide
CID 125134711
2-(4-methylpiperidin-1-yl)-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
CID 91532617
N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]-2-oxo-3-pyrrolidin-1-ylpropanamide
CID 173096263
N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]-1,2-oxazole-5-carboxamide
CID 91386336
2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
CID 90926280
2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
CID 91251709
4-hydroxy-N-[3-(4-methoxyphenoxy)propyl]pyrrolidine-2-carboxamide
CID 119747946

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-hydroxy-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide (CID 91237486) is (2S,4S)-4-hydroxy-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-hydroxy-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-hydroxy-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide is Cn1cc(-c2cccc(OCCNC(=O)[C@@H]3C[C@H](O)CN3)c2)cn1.
What is the InChIKey of (2S,4S)-4-hydroxy-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is XQTSOVGDGDHHRR-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-21-11-13(9-20-21)12-3-2-4-15(7-12)24-6-5-18-17(23)16-8-14(22)10-19-16/h2-4,7,9,11,14,16,19,22H,5-6,8,10H2,1H3,(H,18,23)/t14-,16-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide?
(2S,4S)-4-hydroxy-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 0.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 91237486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).