1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone

C19H25N3O3 — CID 71905949

IUPAC1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone
SMILESCc1n[nH]c(C)c1C1CCCN1C(=O)COCCOc1ccccc1
InChIInChI=1S/C19H25N3O3/c1-14-19(15(2)21-20-14)17-9-6-10-22(17)18(23)13-24-11-12-25-16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-13H2,1-2H3,(H,20,21)
InChIKeyNKUWNXZCTPFKBA-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.79
Rot. Bonds7

About 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone

1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone (PubChem CID 71905949) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone.

Molecular Properties

Compound Name1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone
PubChem CID71905949
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone
SMILESCc1n[nH]c(C)c1C1CCCN1C(=O)COCCOc1ccccc1
InChIInChI=1S/C19H25N3O3/c1-14-19(15(2)21-20-14)17-9-6-10-22(17)18(23)13-24-11-12-25-16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-13H2,1-2H3,(H,20,21)
InChIKeyNKUWNXZCTPFKBA-UHFFFAOYSA-N
XLogP2.79
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenoxyethoxy)-1-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 94820338
1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 97004347
tert-butyl (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxylate
CID 99978628
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)pyrrolidine-1-carboxamide
CID 97158372
5-(2,5-dimethylphenoxy)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]pentan-1-one
CID 86769799
1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)morpholin-4-yl]-3-phenylpropan-1-one
CID 75470373
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-pyridin-2-ylazepane-1-carboxamide
CID 97158690
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2R)-2-(phenoxymethyl)pyrrolidin-1-yl]acetamide
CID 96540886
1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone
CID 124980402
(2-cyclopropylpyrimidin-4-yl)-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 127697773
1-[2-(2-phenoxyethoxy)acetyl]piperidine-4-carboxylic acid
CID 119166059
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-1-carboxamide
CID 84598369

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone?
The IUPAC name of 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone (CID 71905949) is 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone.
What is the SMILES notation for 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone?
The canonical SMILES for 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone is Cc1n[nH]c(C)c1C1CCCN1C(=O)COCCOc1ccccc1.
What is the InChIKey of 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone?
The InChIKey is NKUWNXZCTPFKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-14-19(15(2)21-20-14)17-9-6-10-22(17)18(23)13-24-11-12-25-16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-13H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone?
1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone has a molecular weight of 343.43 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone is sourced from PubChem (CID 71905949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).