1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone

C23H25FN4O — CID 120749062

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C23H25FN4O/c1-15-20(16(2)28(26-15)19-10-8-18(24)9-11-19)12-23(29)27-13-21(22(25)14-27)17-6-4-3-5-7-17/h3-11,21-22H,12-14,25H2,1-2H3/t21-,22+/m0/s1
InChIKeyOCHZDGLUZANABW-FCHUYYIVSA-N
MW392.48 g/mol
LogP3.12
Rot. Bonds4

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone (PubChem CID 120749062) has the molecular formula C23H25FN4O and a molecular weight of 392.48 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
PubChem CID120749062
Molecular FormulaC23H25FN4O
Molecular Weight392.48 g/mol
Exact Mass392.20
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C23H25FN4O/c1-15-20(16(2)28(26-15)19-10-8-18(24)9-11-19)12-23(29)27-13-21(22(25)14-27)17-6-4-3-5-7-17/h3-11,21-22H,12-14,25H2,1-2H3/t21-,22+/m0/s1
InChIKeyOCHZDGLUZANABW-FCHUYYIVSA-N
XLogP3.12
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 124589896
1-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-4-carboxylic acid
CID 119166161
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 111561121
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-thiomorpholin-4-ylethanone
CID 56815935
2-[1-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidin-4-yl]acetic acid
CID 119178008
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 29196845
4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-2-carboxylic acid
CID 119238965
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 133138621
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119562254
1-[4-(1-aminoethyl)piperidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 119519197
1-[4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55802531
1-(4-aminopiperidin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone;hydrochloride
CID 119376663

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone (CID 120749062) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone is Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone?
The InChIKey is OCHZDGLUZANABW-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H25FN4O/c1-15-20(16(2)28(26-15)19-10-8-18(24)9-11-19)12-23(29)27-13-21(22(25)14-27)17-6-4-3-5-7-17/h3-11,21-22H,12-14,25H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone has a molecular weight of 392.48 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone is sourced from PubChem (CID 120749062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).