1-[[1-[4-(4-fluorophenyl)phenyl]-5-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine

C28H29FN4O — CID 69361491

IUPAC1-[[1-[4-(4-fluorophenyl)phenyl]-5-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine
SMILESCOc1ccc(-c2c(CN3CCN(C)CC3)cnn2-c2ccc(-c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C28H29FN4O/c1-31-15-17-32(18-16-31)20-24-19-30-33(28(24)23-7-13-27(34-2)14-8-23)26-11-5-22(6-12-26)21-3-9-25(29)10-4-21/h3-14,19H,15-18,20H2,1-2H3
InChIKeyRGWIXTHNPPLCFZ-UHFFFAOYSA-N
MW456.57 g/mol
LogP5.10
Rot. Bonds6

About 1-[[1-[4-(4-fluorophenyl)phenyl]-5-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine

1-[[1-[4-(4-fluorophenyl)phenyl]-5-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine (PubChem CID 69361491) has the molecular formula C28H29FN4O and a molecular weight of 456.57 g/mol. Its IUPAC name is 1-[[1-[4-(4-fluorophenyl)phenyl]-5-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[1-[4-(4-fluorophenyl)phenyl]-5-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine
PubChem CID69361491
Molecular FormulaC28H29FN4O
Molecular Weight456.57 g/mol
Exact Mass456.23
IUPAC Name1-[[1-[4-(4-fluorophenyl)phenyl]-5-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine
SMILESCOc1ccc(-c2c(CN3CCN(C)CC3)cnn2-c2ccc(-c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C28H29FN4O/c1-31-15-17-32(18-16-31)20-24-19-30-33(28(24)23-7-13-27(34-2)14-8-23)26-11-5-22(6-12-26)21-3-9-25(29)10-4-21/h3-14,19H,15-18,20H2,1-2H3
InChIKeyRGWIXTHNPPLCFZ-UHFFFAOYSA-N
XLogP5.10
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[4-(4-fluorophenyl)phenyl]-5-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[[1-[4-(4-fluorophenyl)phenyl]-5-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine (CID 69361491) is 1-[[1-[4-(4-fluorophenyl)phenyl]-5-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[1-[4-(4-fluorophenyl)phenyl]-5-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[[1-[4-(4-fluorophenyl)phenyl]-5-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine is COc1ccc(-c2c(CN3CCN(C)CC3)cnn2-c2ccc(-c3ccc(F)cc3)cc2)cc1.
What is the InChIKey of 1-[[1-[4-(4-fluorophenyl)phenyl]-5-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine?
The InChIKey is RGWIXTHNPPLCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O/c1-31-15-17-32(18-16-31)20-24-19-30-33(28(24)23-7-13-27(34-2)14-8-23)26-11-5-22(6-12-26)21-3-9-25(29)10-4-21/h3-14,19H,15-18,20H2,1-2H3.
What are the key properties of 1-[[1-[4-(4-fluorophenyl)phenyl]-5-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine?
1-[[1-[4-(4-fluorophenyl)phenyl]-5-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine has a molecular weight of 456.57 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[4-(4-fluorophenyl)phenyl]-5-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine is sourced from PubChem (CID 69361491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).