1-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone

C24H27N3O — CID 95764764

IUPAC1-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone
SMILESCC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C24H27N3O/c1-2-22(20-10-5-3-6-11-20)23-14-9-15-26(23)24(28)16-19-17-25-27(18-19)21-12-7-4-8-13-21/h3-8,10-13,17-18,22-23H,2,9,14-16H2,1H3/t22-,23-/m0/s1
InChIKeyKUEMYTDRMNIWAM-GOTSBHOMSA-N
MW373.50 g/mol
LogP4.60
Rot. Bonds6

About 1-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone

1-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone (PubChem CID 95764764) has the molecular formula C24H27N3O and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone
PubChem CID95764764
Molecular FormulaC24H27N3O
Molecular Weight373.50 g/mol
Exact Mass373.22
IUPAC Name1-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone
SMILESCC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C24H27N3O/c1-2-22(20-10-5-3-6-11-20)23-14-9-15-26(23)24(28)16-19-17-25-27(18-19)21-12-7-4-8-13-21/h3-8,10-13,17-18,22-23H,2,9,14-16H2,1H3/t22-,23-/m0/s1
InChIKeyKUEMYTDRMNIWAM-GOTSBHOMSA-N
XLogP4.60
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone
CID 51336206
1-(2,4-dimethylpiperazin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone
CID 71877362
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride
CID 119434870
[2-(1-phenylpropyl)pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119308525
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]ethanone
CID 94838289
N-[3-oxo-3-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propyl]acetamide
CID 95592185
3-(2-methoxyethoxy)-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one
CID 95300829
1-[2-(1-phenylpropyl)pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119757653
(5-methylpyrazin-2-yl)-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone
CID 94801465
4-amino-3-methoxy-1-[2-(1-phenylpropyl)pyrrolidin-1-yl]butan-1-one
CID 120590724
[2-(1-phenylpropyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone;hydrochloride
CID 119308533
[6-(diethylamino)-3-pyridinyl]-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone
CID 95592365

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone?
The IUPAC name of 1-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone (CID 95764764) is 1-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone is CC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)Cc1cnn(-c2ccccc2)c1.
What is the InChIKey of 1-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone?
The InChIKey is KUEMYTDRMNIWAM-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H27N3O/c1-2-22(20-10-5-3-6-11-20)23-14-9-15-26(23)24(28)16-19-17-25-27(18-19)21-12-7-4-8-13-21/h3-8,10-13,17-18,22-23H,2,9,14-16H2,1H3/t22-,23-/m0/s1.
What are the key properties of 1-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone?
1-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone has a molecular weight of 373.50 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone is sourced from PubChem (CID 95764764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).