[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone

C17H27N3O3 — CID 72905869

IUPAC[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone
SMILESCCOCCn1nc(C)cc1C(=O)N1C[C@@H](C)[C@](O)(C2CC2)C1
InChIInChI=1S/C17H27N3O3/c1-4-23-8-7-20-15(9-13(3)18-20)16(21)19-10-12(2)17(22,11-19)14-5-6-14/h9,12,14,22H,4-8,10-11H2,1-3H3/t12-,17+/m1/s1
InChIKeyNXFLHAFOQJRXOR-PXAZEXFGSA-N
MW321.42 g/mol
LogP1.46
Rot. Bonds6

About [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone

[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone (PubChem CID 72905869) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone
PubChem CID72905869
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone
SMILESCCOCCn1nc(C)cc1C(=O)N1C[C@@H](C)[C@](O)(C2CC2)C1
InChIInChI=1S/C17H27N3O3/c1-4-23-8-7-20-15(9-13(3)18-20)16(21)19-10-12(2)17(22,11-19)14-5-6-14/h9,12,14,22H,4-8,10-11H2,1-3H3/t12-,17+/m1/s1
InChIKeyNXFLHAFOQJRXOR-PXAZEXFGSA-N
XLogP1.46
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinol
CID 70717897
(1R*,3S*)-3-ethoxy-7-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-7-azaspiro[3.5]nonan-1-ol
CID 70721992
(3R*,4R*)-1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-4-ethylpiperidine-3,4-diol
CID 70726104
(4-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-1,4-oxazepan-6-yl)methanol
CID 70745502
(3R*,4S*)-1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-3,4-dimethylpiperidin-4-ol
CID 70755394
(4S*)-1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-3,3,4-trimethylpiperidin-4-ol
CID 70779114
(3R)-1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-3,4,4-trimethyl-3-pyrrolidinol
CID 72846213
{(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinyl}methanol
CID 72859886
(4S)-1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-4-(methoxymethyl)-3,3-dimethyl-4-piperidinol
CID 72900698
4-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-2-(1-pyrrolidinylmethyl)-1,4-oxazepane
CID 72902549
[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 97369202
[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 97421635

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone?
The IUPAC name of [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone (CID 72905869) is [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone.
What is the SMILES notation for [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone?
The canonical SMILES for [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone is CCOCCn1nc(C)cc1C(=O)N1C[C@@H](C)[C@](O)(C2CC2)C1.
What is the InChIKey of [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone?
The InChIKey is NXFLHAFOQJRXOR-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-4-23-8-7-20-15(9-13(3)18-20)16(21)19-10-12(2)17(22,11-19)14-5-6-14/h9,12,14,22H,4-8,10-11H2,1-3H3/t12-,17+/m1/s1.
What are the key properties of [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone?
[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone has a molecular weight of 321.42 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone is sourced from PubChem (CID 72905869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).