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

C28H27FN4O2 — CID 19473069

IUPAC[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone
SMILESO=C(c1ccn(COc2ccc(-c3ccccc3)cc2)n1)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C28H27FN4O2/c29-26-9-5-4-8-24(26)20-31-16-18-32(19-17-31)28(34)27-14-15-33(30-27)21-35-25-12-10-23(11-13-25)22-6-2-1-3-7-22/h1-15H,16-21H2
InChIKeyJYBRJJKOKKRXSS-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.68
Rot. Bonds7

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

[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone (PubChem CID 19473069) has the molecular formula C28H27FN4O2 and a molecular weight of 470.55 g/mol. Its IUPAC name is [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone
PubChem CID19473069
Molecular FormulaC28H27FN4O2
Molecular Weight470.55 g/mol
Exact Mass470.21
IUPAC Name[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone
SMILESO=C(c1ccn(COc2ccc(-c3ccccc3)cc2)n1)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C28H27FN4O2/c29-26-9-5-4-8-24(26)20-31-16-18-32(19-17-31)28(34)27-14-15-33(30-27)21-35-25-12-10-23(11-13-25)22-6-2-1-3-7-22/h1-15H,16-21H2
InChIKeyJYBRJJKOKKRXSS-UHFFFAOYSA-N
XLogP4.68
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone
CID 19473060
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-methoxyphenoxy)methyl]pyrazol-3-yl]methanone
CID 19473045
[1-[(3-chloro-4-fluorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472595
[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-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472799
[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472573
[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[1-[(4-fluorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19472649
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19472453
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19287693
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-methoxyphenoxy)methyl]pyrazol-3-yl]methanone
CID 19473034

Frequently Asked Questions

What is the IUPAC name of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone?
The IUPAC name of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone (CID 19473069) is [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone.
What is the SMILES notation for [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone?
The canonical SMILES for [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone is O=C(c1ccn(COc2ccc(-c3ccccc3)cc2)n1)N1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone?
The InChIKey is JYBRJJKOKKRXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O2/c29-26-9-5-4-8-24(26)20-31-16-18-32(19-17-31)28(34)27-14-15-33(30-27)21-35-25-12-10-23(11-13-25)22-6-2-1-3-7-22/h1-15H,16-21H2.
What are the key properties of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone?
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone has a molecular weight of 470.55 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone is sourced from PubChem (CID 19473069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).