(4-benzylpiperazin-1-yl)-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methanone

C29H28F2N4O2 — CID 16925732

IUPAC(4-benzylpiperazin-1-yl)-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methanone
SMILESO=C(c1cn(Cc2ccc(F)cc2)nc1OCc1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H28F2N4O2/c30-25-10-6-23(7-11-25)19-35-20-27(28(32-35)37-21-24-8-12-26(31)13-9-24)29(36)34-16-14-33(15-17-34)18-22-4-2-1-3-5-22/h1-13,20H,14-19,21H2
InChIKeyKNGFSVDGIGMXFK-UHFFFAOYSA-N
MW502.57 g/mol
LogP4.75
Rot. Bonds8

About (4-benzylpiperazin-1-yl)-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methanone

(4-benzylpiperazin-1-yl)-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methanone (PubChem CID 16925732) has the molecular formula C29H28F2N4O2 and a molecular weight of 502.57 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methanone
PubChem CID16925732
Molecular FormulaC29H28F2N4O2
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Name(4-benzylpiperazin-1-yl)-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methanone
SMILESO=C(c1cn(Cc2ccc(F)cc2)nc1OCc1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H28F2N4O2/c30-25-10-6-23(7-11-25)19-35-20-27(28(32-35)37-21-24-8-12-26(31)13-9-24)29(36)34-16-14-33(15-17-34)18-22-4-2-1-3-5-22/h1-13,20H,14-19,21H2
InChIKeyKNGFSVDGIGMXFK-UHFFFAOYSA-N
XLogP4.75
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-benzyl-3-phenylmethoxypyrazol-4-yl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 16925613
(1-benzyl-3-phenylmethoxypyrazol-4-yl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 40925650
(4-benzylpiperazin-1-yl)-[2-[(4-chlorophenyl)methoxy]phenyl]methanone
CID 7964644
(3,5-dimethylpiperidin-1-yl)-[3-[(3-fluorophenyl)methoxy]-1-[(3-fluorophenyl)methyl]pyrazol-4-yl]methanone
CID 16925835
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1-(phenoxymethyl)pyrazol-3-yl]methanone
CID 19472780
(1-ethyl-3-methylpyrazol-4-yl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19478100
1-benzyl-N-(2-fluorophenyl)-3-phenylmethoxypyrazole-4-carboxamide
CID 16925655
1-benzyl-4-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]piperazine
CID 58422761
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 90483788
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazine-1-carboxylic acid
CID 67327205
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-[(4-fluorophenyl)methoxy]phenyl]methanone
CID 31307424

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methanone (CID 16925732) is (4-benzylpiperazin-1-yl)-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methanone is O=C(c1cn(Cc2ccc(F)cc2)nc1OCc1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methanone?
The InChIKey is KNGFSVDGIGMXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O2/c30-25-10-6-23(7-11-25)19-35-20-27(28(32-35)37-21-24-8-12-26(31)13-9-24)29(36)34-16-14-33(15-17-34)18-22-4-2-1-3-5-22/h1-13,20H,14-19,21H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methanone?
(4-benzylpiperazin-1-yl)-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methanone has a molecular weight of 502.57 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methanone is sourced from PubChem (CID 16925732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).