1-[[4-(3-fluorophenyl)phenyl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-methylpiperazine

C27H26F2N4 — CID 67523414

IUPAC1-[[4-(3-fluorophenyl)phenyl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-methylpiperazine
SMILESCN1CCN(C(c2ccc(-c3cccc(F)c3)cc2)c2cn[nH]c2-c2ccccc2F)CC1
InChIInChI=1S/C27H26F2N4/c1-32-13-15-33(16-14-32)27(24-18-30-31-26(24)23-7-2-3-8-25(23)29)20-11-9-19(10-12-20)21-5-4-6-22(28)17-21/h2-12,17-18,27H,13-16H2,1H3,(H,30,31)
InChIKeyFSGIXUHBDQXKDA-UHFFFAOYSA-N
MW444.53 g/mol
LogP5.36
Rot. Bonds5

About 1-[[4-(3-fluorophenyl)phenyl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-methylpiperazine

1-[[4-(3-fluorophenyl)phenyl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-methylpiperazine (PubChem CID 67523414) has the molecular formula C27H26F2N4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 1-[[4-(3-fluorophenyl)phenyl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[4-(3-fluorophenyl)phenyl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-methylpiperazine
PubChem CID67523414
Molecular FormulaC27H26F2N4
Molecular Weight444.53 g/mol
Exact Mass444.21
IUPAC Name1-[[4-(3-fluorophenyl)phenyl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-methylpiperazine
SMILESCN1CCN(C(c2ccc(-c3cccc(F)c3)cc2)c2cn[nH]c2-c2ccccc2F)CC1
InChIInChI=1S/C27H26F2N4/c1-32-13-15-33(16-14-32)27(24-18-30-31-26(24)23-7-2-3-8-25(23)29)20-11-9-19(10-12-20)21-5-4-6-22(28)17-21/h2-12,17-18,27H,13-16H2,1H3,(H,30,31)
InChIKeyFSGIXUHBDQXKDA-UHFFFAOYSA-N
XLogP5.36
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-fluorophenyl)phenyl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[[4-(3-fluorophenyl)phenyl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-methylpiperazine (CID 67523414) is 1-[[4-(3-fluorophenyl)phenyl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[4-(3-fluorophenyl)phenyl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[[4-(3-fluorophenyl)phenyl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-methylpiperazine is CN1CCN(C(c2ccc(-c3cccc(F)c3)cc2)c2cn[nH]c2-c2ccccc2F)CC1.
What is the InChIKey of 1-[[4-(3-fluorophenyl)phenyl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-methylpiperazine?
The InChIKey is FSGIXUHBDQXKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4/c1-32-13-15-33(16-14-32)27(24-18-30-31-26(24)23-7-2-3-8-25(23)29)20-11-9-19(10-12-20)21-5-4-6-22(28)17-21/h2-12,17-18,27H,13-16H2,1H3,(H,30,31).
What are the key properties of 1-[[4-(3-fluorophenyl)phenyl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-methylpiperazine?
1-[[4-(3-fluorophenyl)phenyl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-methylpiperazine has a molecular weight of 444.53 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-fluorophenyl)phenyl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-methylpiperazine is sourced from PubChem (CID 67523414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).