1-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one

C21H29FN4O — CID 16672120

IUPAC1-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccnn1CCC(=O)N1CCN(Cc2ccccc2F)C[C@@H]1C(C)C
InChIInChI=1S/C21H29FN4O/c1-16(2)20-15-24(14-18-6-4-5-7-19(18)22)12-13-25(20)21(27)9-11-26-17(3)8-10-23-26/h4-8,10,16,20H,9,11-15H2,1-3H3/t20-/m1/s1
InChIKeyUBVUSWBMFNRFIF-HXUWFJFHSA-N
MW372.49 g/mol
LogP3.09
Rot. Bonds6

About 1-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one

1-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one (PubChem CID 16672120) has the molecular formula C21H29FN4O and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
PubChem CID16672120
Molecular FormulaC21H29FN4O
Molecular Weight372.49 g/mol
Exact Mass372.23
IUPAC Name1-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccnn1CCC(=O)N1CCN(Cc2ccccc2F)C[C@@H]1C(C)C
InChIInChI=1S/C21H29FN4O/c1-16(2)20-15-24(14-18-6-4-5-7-19(18)22)12-13-25(20)21(27)9-11-26-17(3)8-10-23-26/h4-8,10,16,20H,9,11-15H2,1-3H3/t20-/m1/s1
InChIKeyUBVUSWBMFNRFIF-HXUWFJFHSA-N
XLogP3.09
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one (CID 16672120) is 1-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one is Cc1ccnn1CCC(=O)N1CCN(Cc2ccccc2F)C[C@@H]1C(C)C.
What is the InChIKey of 1-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
The InChIKey is UBVUSWBMFNRFIF-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H29FN4O/c1-16(2)20-15-24(14-18-6-4-5-7-19(18)22)12-13-25(20)21(27)9-11-26-17(3)8-10-23-26/h4-8,10,16,20H,9,11-15H2,1-3H3/t20-/m1/s1.
What are the key properties of 1-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
1-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one has a molecular weight of 372.49 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 16672120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).