1-(2,3-dimethylphenyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine

C22H25FN4 — CID 4004310

IUPAC1-(2,3-dimethylphenyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine
SMILESCc1cccc(N2CCN(Cc3cn[nH]c3-c3ccc(F)cc3)CC2)c1C
InChIInChI=1S/C22H25FN4/c1-16-4-3-5-21(17(16)2)27-12-10-26(11-13-27)15-19-14-24-25-22(19)18-6-8-20(23)9-7-18/h3-9,14H,10-13,15H2,1-2H3,(H,24,25)
InChIKeyBLIQMJUDTOBNCV-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.15
Rot. Bonds4

About 1-(2,3-dimethylphenyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine

1-(2,3-dimethylphenyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine (PubChem CID 4004310) has the molecular formula C22H25FN4 and a molecular weight of 364.47 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine
PubChem CID4004310
Molecular FormulaC22H25FN4
Molecular Weight364.47 g/mol
Exact Mass364.21
IUPAC Name1-(2,3-dimethylphenyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine
SMILESCc1cccc(N2CCN(Cc3cn[nH]c3-c3ccc(F)cc3)CC2)c1C
InChIInChI=1S/C22H25FN4/c1-16-4-3-5-21(17(16)2)27-12-10-26(11-13-27)15-19-14-24-25-22(19)18-6-8-20(23)9-7-18/h3-9,14H,10-13,15H2,1-2H3,(H,24,25)
InChIKeyBLIQMJUDTOBNCV-UHFFFAOYSA-N
XLogP4.15
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine (CID 4004310) is 1-(2,3-dimethylphenyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine is Cc1cccc(N2CCN(Cc3cn[nH]c3-c3ccc(F)cc3)CC2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine?
The InChIKey is BLIQMJUDTOBNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4/c1-16-4-3-5-21(17(16)2)27-12-10-26(11-13-27)15-19-14-24-25-22(19)18-6-8-20(23)9-7-18/h3-9,14H,10-13,15H2,1-2H3,(H,24,25).
What are the key properties of 1-(2,3-dimethylphenyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine?
1-(2,3-dimethylphenyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine has a molecular weight of 364.47 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine is sourced from PubChem (CID 4004310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).