3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-prop-2-enoxypyrrolidin-1-yl)butan-1-one

C16H25N3O2 — CID 84600328

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-prop-2-enoxypyrrolidin-1-yl)butan-1-one
SMILESC=CCOC1CCN(C(=O)CC(C)c2c(C)n[nH]c2C)C1
InChIInChI=1S/C16H25N3O2/c1-5-8-21-14-6-7-19(10-14)15(20)9-11(2)16-12(3)17-18-13(16)4/h5,11,14H,1,6-10H2,2-4H3,(H,17,18)
InChIKeyWDRJWBVLHCNNBM-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.32
Rot. Bonds6

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-prop-2-enoxypyrrolidin-1-yl)butan-1-one

3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-prop-2-enoxypyrrolidin-1-yl)butan-1-one (PubChem CID 84600328) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-prop-2-enoxypyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-prop-2-enoxypyrrolidin-1-yl)butan-1-one
PubChem CID84600328
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-prop-2-enoxypyrrolidin-1-yl)butan-1-one
SMILESC=CCOC1CCN(C(=O)CC(C)c2c(C)n[nH]c2C)C1
InChIInChI=1S/C16H25N3O2/c1-5-8-21-14-6-7-19(10-14)15(20)9-11(2)16-12(3)17-18-13(16)4/h5,11,14H,1,6-10H2,2-4H3,(H,17,18)
InChIKeyWDRJWBVLHCNNBM-UHFFFAOYSA-N
XLogP2.32
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 118740051
{(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidin-3-yl}methanol
CID 70776655
(3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,2-oxazolidin-2-yl)butan-1-one
CID 99702616
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-ethyl-4-hydroxypyrrolidin-1-yl)butan-1-one
CID 146085397
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propoxypiperidin-1-yl)butan-1-one
CID 75436259
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(oxan-2-ylmethyl)butanamide
CID 84594503
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanamide
CID 84595027
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-morpholin-4-ylpropan-1-one
CID 86768163
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-methoxyethyl)piperazin-1-yl]butan-1-one
CID 86798223
(3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-propoxypiperidin-1-yl]butan-1-one
CID 97329395
(3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S)-3-propoxypiperidin-1-yl]butan-1-one
CID 97329396
(3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-propoxypiperidin-1-yl]butan-1-one
CID 97329397

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-prop-2-enoxypyrrolidin-1-yl)butan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-prop-2-enoxypyrrolidin-1-yl)butan-1-one (CID 84600328) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-prop-2-enoxypyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-prop-2-enoxypyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-prop-2-enoxypyrrolidin-1-yl)butan-1-one is C=CCOC1CCN(C(=O)CC(C)c2c(C)n[nH]c2C)C1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-prop-2-enoxypyrrolidin-1-yl)butan-1-one?
The InChIKey is WDRJWBVLHCNNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-5-8-21-14-6-7-19(10-14)15(20)9-11(2)16-12(3)17-18-13(16)4/h5,11,14H,1,6-10H2,2-4H3,(H,17,18).
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-prop-2-enoxypyrrolidin-1-yl)butan-1-one?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-prop-2-enoxypyrrolidin-1-yl)butan-1-one has a molecular weight of 291.39 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-prop-2-enoxypyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 84600328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).