[4-[(1S)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone

C21H30N4O — CID 51872023

IUPAC[4-[(1S)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
SMILESCc1ccc([C@H](C)N2CCN(C(=O)c3cc(C(C)C)nn3C)CC2)cc1
InChIInChI=1S/C21H30N4O/c1-15(2)19-14-20(23(5)22-19)21(26)25-12-10-24(11-13-25)17(4)18-8-6-16(3)7-9-18/h6-9,14-15,17H,10-13H2,1-5H3/t17-/m0/s1
InChIKeyAJEUIWABDLKJHK-KRWDZBQOSA-N
MW354.50 g/mol
LogP3.37
Rot. Bonds4

About [4-[(1S)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone

[4-[(1S)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone (PubChem CID 51872023) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is [4-[(1S)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(1S)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
PubChem CID51872023
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name[4-[(1S)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
SMILESCc1ccc([C@H](C)N2CCN(C(=O)c3cc(C(C)C)nn3C)CC2)cc1
InChIInChI=1S/C21H30N4O/c1-15(2)19-14-20(23(5)22-19)21(26)25-12-10-24(11-13-25)17(4)18-8-6-16(3)7-9-18/h6-9,14-15,17H,10-13H2,1-5H3/t17-/m0/s1
InChIKeyAJEUIWABDLKJHK-KRWDZBQOSA-N
XLogP3.37
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone?
The IUPAC name of [4-[(1S)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone (CID 51872023) is [4-[(1S)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone.
What is the SMILES notation for [4-[(1S)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone?
The canonical SMILES for [4-[(1S)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone is Cc1ccc([C@H](C)N2CCN(C(=O)c3cc(C(C)C)nn3C)CC2)cc1.
What is the InChIKey of [4-[(1S)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone?
The InChIKey is AJEUIWABDLKJHK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H30N4O/c1-15(2)19-14-20(23(5)22-19)21(26)25-12-10-24(11-13-25)17(4)18-8-6-16(3)7-9-18/h6-9,14-15,17H,10-13H2,1-5H3/t17-/m0/s1.
What are the key properties of [4-[(1S)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone?
[4-[(1S)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone has a molecular weight of 354.50 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone is sourced from PubChem (CID 51872023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).