[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone

C28H26F2N4O2 — CID 19473060

IUPAC[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone
SMILESO=C(c1ccn(COc2ccc(-c3ccccc3)cc2)n1)N1CCN(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C28H26F2N4O2/c29-25-8-4-7-23(27(25)30)19-32-15-17-33(18-16-32)28(35)26-13-14-34(31-26)20-36-24-11-9-22(10-12-24)21-5-2-1-3-6-21/h1-14H,15-20H2
InChIKeyYKLJLPJICZTSJC-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.82
Rot. Bonds7

About [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone

[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone (PubChem CID 19473060) has the molecular formula C28H26F2N4O2 and a molecular weight of 488.54 g/mol. Its IUPAC name is [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone
PubChem CID19473060
Molecular FormulaC28H26F2N4O2
Molecular Weight488.54 g/mol
Exact Mass488.20
IUPAC Name[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone
SMILESO=C(c1ccn(COc2ccc(-c3ccccc3)cc2)n1)N1CCN(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C28H26F2N4O2/c29-25-8-4-7-23(27(25)30)19-32-15-17-33(18-16-32)28(35)26-13-14-34(31-26)20-36-24-11-9-22(10-12-24)21-5-2-1-3-6-21/h1-14H,15-20H2
InChIKeyYKLJLPJICZTSJC-UHFFFAOYSA-N
XLogP4.82
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone
CID 19473069
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-methoxyphenoxy)methyl]pyrazol-3-yl]methanone
CID 19473045
[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472799
[1-[(3-chloro-4-fluorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472595
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[1-[(5-phenyltetrazol-2-yl)methyl]pyrazol-3-yl]methanone
CID 19472610
[1-[(3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17022181
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1-(phenoxymethyl)pyrazol-3-yl]methanone
CID 19472780
[4-(4-chlorophenyl)piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone
CID 95754521
[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472573
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19472453
[1-[(4-fluorophenoxy)methyl]pyrazol-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19472647
[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[1-[(4-fluorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19472649

Frequently Asked Questions

What is the IUPAC name of [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone?
The IUPAC name of [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone (CID 19473060) is [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone.
What is the SMILES notation for [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone?
The canonical SMILES for [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone is O=C(c1ccn(COc2ccc(-c3ccccc3)cc2)n1)N1CCN(Cc2cccc(F)c2F)CC1.
What is the InChIKey of [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone?
The InChIKey is YKLJLPJICZTSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O2/c29-25-8-4-7-23(27(25)30)19-32-15-17-33(18-16-32)28(35)26-13-14-34(31-26)20-36-24-11-9-22(10-12-24)21-5-2-1-3-6-21/h1-14H,15-20H2.
What are the key properties of [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone?
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone has a molecular weight of 488.54 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone is sourced from PubChem (CID 19473060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).