3-(1,3-dimethylpyrazol-4-yl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]propan-1-one

C20H27N3O2 — CID 111472377

IUPAC3-(1,3-dimethylpyrazol-4-yl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]propan-1-one
SMILESCc1nn(C)cc1CCC(=O)N1CCCC1CC(O)c1ccccc1
InChIInChI=1S/C20H27N3O2/c1-15-17(14-22(2)21-15)10-11-20(25)23-12-6-9-18(23)13-19(24)16-7-4-3-5-8-16/h3-5,7-8,14,18-19,24H,6,9-13H2,1-2H3
InChIKeyJPCOGOZZBCTLSZ-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.78
Rot. Bonds6

About 3-(1,3-dimethylpyrazol-4-yl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]propan-1-one

3-(1,3-dimethylpyrazol-4-yl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 111472377) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 3-(1,3-dimethylpyrazol-4-yl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-dimethylpyrazol-4-yl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID111472377
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name3-(1,3-dimethylpyrazol-4-yl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]propan-1-one
SMILESCc1nn(C)cc1CCC(=O)N1CCCC1CC(O)c1ccccc1
InChIInChI=1S/C20H27N3O2/c1-15-17(14-22(2)21-15)10-11-20(25)23-12-6-9-18(23)13-19(24)16-7-4-3-5-8-16/h3-5,7-8,14,18-19,24H,6,9-13H2,1-2H3
InChIKeyJPCOGOZZBCTLSZ-UHFFFAOYSA-N
XLogP2.78
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-3-(1,3-dimethylpyrazol-4-yl)propan-1-one
CID 95350150
3-amino-1-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one
CID 125134386
(1,5-dimethylpyrazol-3-yl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 111472339
ethyl (2S)-2-[(2S)-2-hydroxy-2-phenylethyl]piperidine-1-carboxylate
CID 11087069
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one
CID 95782667
(2R)-2-amino-1-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one
CID 125118441
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]propan-1-one
CID 111472406
(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide
CID 124516223
2-(1-hydroxycyclohexyl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]ethanone
CID 111540770
(2S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carboxamide
CID 124880451
1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 111472238
2-(2-hydroxy-2-phenylethyl)-N-(2-methylphenyl)pyrrolidine-1-carboxamide
CID 111578773

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]propan-1-one (CID 111472377) is 3-(1,3-dimethylpyrazol-4-yl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-dimethylpyrazol-4-yl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-dimethylpyrazol-4-yl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]propan-1-one is Cc1nn(C)cc1CCC(=O)N1CCCC1CC(O)c1ccccc1.
What is the InChIKey of 3-(1,3-dimethylpyrazol-4-yl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is JPCOGOZZBCTLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-15-17(14-22(2)21-15)10-11-20(25)23-12-6-9-18(23)13-19(24)16-7-4-3-5-8-16/h3-5,7-8,14,18-19,24H,6,9-13H2,1-2H3.
What are the key properties of 3-(1,3-dimethylpyrazol-4-yl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]propan-1-one?
3-(1,3-dimethylpyrazol-4-yl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 341.46 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethylpyrazol-4-yl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 111472377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).