2-(3,5-diethyl-1-methylpyrazol-4-yl)-1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethanone

C21H29N3O2 — CID 139004889

IUPAC2-(3,5-diethyl-1-methylpyrazol-4-yl)-1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethanone
SMILESCCc1nn(C)c(CC)c1CC(=O)N1CCC(CO)(c2ccccc2)C1
InChIInChI=1S/C21H29N3O2/c1-4-18-17(19(5-2)23(3)22-18)13-20(26)24-12-11-21(14-24,15-25)16-9-7-6-8-10-16/h6-10,25H,4-5,11-15H2,1-3H3
InChIKeyLWXYYXIDZQMDSD-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.25
Rot. Bonds6

About 2-(3,5-diethyl-1-methylpyrazol-4-yl)-1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethanone

2-(3,5-diethyl-1-methylpyrazol-4-yl)-1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethanone (PubChem CID 139004889) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-(3,5-diethyl-1-methylpyrazol-4-yl)-1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-diethyl-1-methylpyrazol-4-yl)-1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethanone
PubChem CID139004889
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name2-(3,5-diethyl-1-methylpyrazol-4-yl)-1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethanone
SMILESCCc1nn(C)c(CC)c1CC(=O)N1CCC(CO)(c2ccccc2)C1
InChIInChI=1S/C21H29N3O2/c1-4-18-17(19(5-2)23(3)22-18)13-20(26)24-12-11-21(14-24,15-25)16-9-7-6-8-10-16/h6-10,25H,4-5,11-15H2,1-3H3
InChIKeyLWXYYXIDZQMDSD-UHFFFAOYSA-N
XLogP2.25
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-2-(3-methylimidazol-4-yl)ethanone
CID 139004864
1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-2-(5-methyl-1,2-oxazol-3-yl)ethanone
CID 139010136
2-(3-bromo-2,6-difluorophenyl)-1-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone
CID 167915033
3-(hydroxymethyl)-N-(3-methoxy-1-methylpyrazol-4-yl)-3-phenylpyrrolidine-1-carboxamide
CID 154745719
[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
CID 139004895
2-methyl-4-[2-oxo-2-(1-oxo-2-propyl-2,7-diazaspiro[4.4]nonan-7-yl)ethyl]phthalazin-1-one
CID 175642967
1-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-ethyltriazole-4-carboxamide
CID 166238288
3,5-diethyl-1,4-dimethylpyrazole
CID 44720131
1-(3-ethyl-3-phenylazetidin-1-yl)pentan-1-one
CID 163612961
(3S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124698663
3-[[3-(hydroxymethyl)-3-phenylpiperidine-1-carbonyl]amino]propanoic acid
CID 122018216
4-chloro-2-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid
CID 107990171

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diethyl-1-methylpyrazol-4-yl)-1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-diethyl-1-methylpyrazol-4-yl)-1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethanone (CID 139004889) is 2-(3,5-diethyl-1-methylpyrazol-4-yl)-1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-diethyl-1-methylpyrazol-4-yl)-1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-diethyl-1-methylpyrazol-4-yl)-1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethanone is CCc1nn(C)c(CC)c1CC(=O)N1CCC(CO)(c2ccccc2)C1.
What is the InChIKey of 2-(3,5-diethyl-1-methylpyrazol-4-yl)-1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethanone?
The InChIKey is LWXYYXIDZQMDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-4-18-17(19(5-2)23(3)22-18)13-20(26)24-12-11-21(14-24,15-25)16-9-7-6-8-10-16/h6-10,25H,4-5,11-15H2,1-3H3.
What are the key properties of 2-(3,5-diethyl-1-methylpyrazol-4-yl)-1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethanone?
2-(3,5-diethyl-1-methylpyrazol-4-yl)-1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethanone has a molecular weight of 355.48 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diethyl-1-methylpyrazol-4-yl)-1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 139004889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).