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

C20H27FN4O — CID 16671154

IUPAC(1,5-dimethylpyrazol-4-yl)-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(Cc3ccccc3F)C[C@@H]2C(C)C)cnn1C
InChIInChI=1S/C20H27FN4O/c1-14(2)19-13-24(12-16-7-5-6-8-18(16)21)9-10-25(19)20(26)17-11-22-23(4)15(17)3/h5-8,11,14,19H,9-10,12-13H2,1-4H3/t19-/m1/s1
InChIKeySOWZKWOFKZZGHN-LJQANCHMSA-N
MW358.46 g/mol
LogP2.85
Rot. Bonds4

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

(1,5-dimethylpyrazol-4-yl)-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]methanone (PubChem CID 16671154) has the molecular formula C20H27FN4O and a molecular weight of 358.46 g/mol. Its IUPAC name is (1,5-dimethylpyrazol-4-yl)-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,5-dimethylpyrazol-4-yl)-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]methanone
PubChem CID16671154
Molecular FormulaC20H27FN4O
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC Name(1,5-dimethylpyrazol-4-yl)-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(Cc3ccccc3F)C[C@@H]2C(C)C)cnn1C
InChIInChI=1S/C20H27FN4O/c1-14(2)19-13-24(12-16-7-5-6-8-18(16)21)9-10-25(19)20(26)17-11-22-23(4)15(17)3/h5-8,11,14,19H,9-10,12-13H2,1-4H3/t19-/m1/s1
InChIKeySOWZKWOFKZZGHN-LJQANCHMSA-N
XLogP2.85
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,5-dimethylpyrazol-4-yl)-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]methanone?
The IUPAC name of (1,5-dimethylpyrazol-4-yl)-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]methanone (CID 16671154) is (1,5-dimethylpyrazol-4-yl)-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]methanone.
What is the SMILES notation for (1,5-dimethylpyrazol-4-yl)-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]methanone?
The canonical SMILES for (1,5-dimethylpyrazol-4-yl)-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]methanone is Cc1c(C(=O)N2CCN(Cc3ccccc3F)C[C@@H]2C(C)C)cnn1C.
What is the InChIKey of (1,5-dimethylpyrazol-4-yl)-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]methanone?
The InChIKey is SOWZKWOFKZZGHN-LJQANCHMSA-N. The full InChI is InChI=1S/C20H27FN4O/c1-14(2)19-13-24(12-16-7-5-6-8-18(16)21)9-10-25(19)20(26)17-11-22-23(4)15(17)3/h5-8,11,14,19H,9-10,12-13H2,1-4H3/t19-/m1/s1.
What are the key properties of (1,5-dimethylpyrazol-4-yl)-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]methanone?
(1,5-dimethylpyrazol-4-yl)-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]methanone has a molecular weight of 358.46 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethylpyrazol-4-yl)-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]methanone is sourced from PubChem (CID 16671154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).