1-[[3-[4-(4-fluorophenyl)phenyl]-5-methylphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine

C28H29FN4 — CID 90744527

IUPAC1-[[3-[4-(4-fluorophenyl)phenyl]-5-methylphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine
SMILESCc1cc(-c2ccc(-c3ccc(F)cc3)cc2)cc(C(c2cn[nH]c2)N2CCN(C)CC2)c1
InChIInChI=1S/C28H29FN4/c1-20-15-24(23-5-3-21(4-6-23)22-7-9-27(29)10-8-22)17-25(16-20)28(26-18-30-31-19-26)33-13-11-32(2)12-14-33/h3-10,15-19,28H,11-14H2,1-2H3,(H,30,31)
InChIKeyHLSGXVBOUUJXNK-UHFFFAOYSA-N
MW440.57 g/mol
LogP5.53
Rot. Bonds5

About 1-[[3-[4-(4-fluorophenyl)phenyl]-5-methylphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine

1-[[3-[4-(4-fluorophenyl)phenyl]-5-methylphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine (PubChem CID 90744527) has the molecular formula C28H29FN4 and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-[[3-[4-(4-fluorophenyl)phenyl]-5-methylphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[3-[4-(4-fluorophenyl)phenyl]-5-methylphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine
PubChem CID90744527
Molecular FormulaC28H29FN4
Molecular Weight440.57 g/mol
Exact Mass440.24
IUPAC Name1-[[3-[4-(4-fluorophenyl)phenyl]-5-methylphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine
SMILESCc1cc(-c2ccc(-c3ccc(F)cc3)cc2)cc(C(c2cn[nH]c2)N2CCN(C)CC2)c1
InChIInChI=1S/C28H29FN4/c1-20-15-24(23-5-3-21(4-6-23)22-7-9-27(29)10-8-22)17-25(16-20)28(26-18-30-31-19-26)33-13-11-32(2)12-14-33/h3-10,15-19,28H,11-14H2,1-2H3,(H,30,31)
InChIKeyHLSGXVBOUUJXNK-UHFFFAOYSA-N
XLogP5.53
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-(4-fluorophenyl)phenyl]-5-methylphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine?
The IUPAC name of 1-[[3-[4-(4-fluorophenyl)phenyl]-5-methylphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine (CID 90744527) is 1-[[3-[4-(4-fluorophenyl)phenyl]-5-methylphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[3-[4-(4-fluorophenyl)phenyl]-5-methylphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine?
The canonical SMILES for 1-[[3-[4-(4-fluorophenyl)phenyl]-5-methylphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine is Cc1cc(-c2ccc(-c3ccc(F)cc3)cc2)cc(C(c2cn[nH]c2)N2CCN(C)CC2)c1.
What is the InChIKey of 1-[[3-[4-(4-fluorophenyl)phenyl]-5-methylphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine?
The InChIKey is HLSGXVBOUUJXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4/c1-20-15-24(23-5-3-21(4-6-23)22-7-9-27(29)10-8-22)17-25(16-20)28(26-18-30-31-19-26)33-13-11-32(2)12-14-33/h3-10,15-19,28H,11-14H2,1-2H3,(H,30,31).
What are the key properties of 1-[[3-[4-(4-fluorophenyl)phenyl]-5-methylphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine?
1-[[3-[4-(4-fluorophenyl)phenyl]-5-methylphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine has a molecular weight of 440.57 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-(4-fluorophenyl)phenyl]-5-methylphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine is sourced from PubChem (CID 90744527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).