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

C24H35FN4O — CID 16671143

IUPAC3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]propan-1-one
SMILESCCn1nc(C)c(CCC(=O)N2CCN(Cc3ccccc3F)C[C@@H]2C(C)C)c1C
InChIInChI=1S/C24H35FN4O/c1-6-29-19(5)21(18(4)26-29)11-12-24(30)28-14-13-27(16-23(28)17(2)3)15-20-9-7-8-10-22(20)25/h7-10,17,23H,6,11-16H2,1-5H3/t23-/m1/s1
InChIKeyOLFOHYHOORHYOH-HSZRJFAPSA-N
MW414.57 g/mol
LogP3.96
Rot. Bonds7

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

3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]propan-1-one (PubChem CID 16671143) has the molecular formula C24H35FN4O and a molecular weight of 414.57 g/mol. Its IUPAC name is 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]propan-1-one
PubChem CID16671143
Molecular FormulaC24H35FN4O
Molecular Weight414.57 g/mol
Exact Mass414.28
IUPAC Name3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]propan-1-one
SMILESCCn1nc(C)c(CCC(=O)N2CCN(Cc3ccccc3F)C[C@@H]2C(C)C)c1C
InChIInChI=1S/C24H35FN4O/c1-6-29-19(5)21(18(4)26-29)11-12-24(30)28-14-13-27(16-23(28)17(2)3)15-20-9-7-8-10-22(20)25/h7-10,17,23H,6,11-16H2,1-5H3/t23-/m1/s1
InChIKeyOLFOHYHOORHYOH-HSZRJFAPSA-N
XLogP3.96
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]propan-1-one (CID 16671143) is 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]propan-1-one is CCn1nc(C)c(CCC(=O)N2CCN(Cc3ccccc3F)C[C@@H]2C(C)C)c1C.
What is the InChIKey of 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]propan-1-one?
The InChIKey is OLFOHYHOORHYOH-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H35FN4O/c1-6-29-19(5)21(18(4)26-29)11-12-24(30)28-14-13-27(16-23(28)17(2)3)15-20-9-7-8-10-22(20)25/h7-10,17,23H,6,11-16H2,1-5H3/t23-/m1/s1.
What are the key properties of 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]propan-1-one?
3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]propan-1-one has a molecular weight of 414.57 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 16671143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).