[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C23H22BrF3N4O2 — CID 19472574

IUPAC[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccn(COc2ccc(Br)cc2)n1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H22BrF3N4O2/c24-19-4-6-20(7-5-19)33-16-31-9-8-21(28-31)22(32)30-12-10-29(11-13-30)15-17-2-1-3-18(14-17)23(25,26)27/h1-9,14H,10-13,15-16H2
InChIKeyNTIZCQPFBITDEK-UHFFFAOYSA-N
MW523.35 g/mol
LogP4.66
Rot. Bonds6

About [1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 19472574) has the molecular formula C23H22BrF3N4O2 and a molecular weight of 523.35 g/mol. Its IUPAC name is [1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID19472574
Molecular FormulaC23H22BrF3N4O2
Molecular Weight523.35 g/mol
Exact Mass522.09
IUPAC Name[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccn(COc2ccc(Br)cc2)n1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H22BrF3N4O2/c24-19-4-6-20(7-5-19)33-16-31-9-8-21(28-31)22(32)30-12-10-29(11-13-30)15-17-2-1-3-18(14-17)23(25,26)27/h1-9,14H,10-13,15-16H2
InChIKeyNTIZCQPFBITDEK-UHFFFAOYSA-N
XLogP4.66
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.35
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472567
[1-[(3-chloro-4-fluorophenoxy)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19472598
2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]acetic acid
CID 19500261
[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472573
[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 35527935
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone
CID 95750176
(4-benzylpiperazin-1-yl)-[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19290847
[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19472502
[1-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19473181
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1-(phenoxymethyl)pyrazol-3-yl]methanone
CID 19472780
(3-bromophenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329650
[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19472805

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 19472574) is [1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is O=C(c1ccn(COc2ccc(Br)cc2)n1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is NTIZCQPFBITDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF3N4O2/c24-19-4-6-20(7-5-19)33-16-31-9-8-21(28-31)22(32)30-12-10-29(11-13-30)15-17-2-1-3-18(14-17)23(25,26)27/h1-9,14H,10-13,15-16H2.
What are the key properties of [1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 523.35 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19472574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).