[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methanone

C23H23Cl3N4O2 — CID 19331374

IUPAC[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methanone
SMILESCn1cc(CN2CCN(C(=O)c3cccc(COc4c(Cl)cc(Cl)cc4Cl)c3)CC2)cn1
InChIInChI=1S/C23H23Cl3N4O2/c1-28-13-17(12-27-28)14-29-5-7-30(8-6-29)23(31)18-4-2-3-16(9-18)15-32-22-20(25)10-19(24)11-21(22)26/h2-4,9-13H,5-8,14-15H2,1H3
InChIKeyDULLZNFLHCXJJJ-UHFFFAOYSA-N
MW493.82 g/mol
LogP4.92
Rot. Bonds6

About [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methanone

[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methanone (PubChem CID 19331374) has the molecular formula C23H23Cl3N4O2 and a molecular weight of 493.82 g/mol. Its IUPAC name is [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methanone.

Molecular Properties

Compound Name[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methanone
PubChem CID19331374
Molecular FormulaC23H23Cl3N4O2
Molecular Weight493.82 g/mol
Exact Mass492.09
IUPAC Name[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methanone
SMILESCn1cc(CN2CCN(C(=O)c3cccc(COc4c(Cl)cc(Cl)cc4Cl)c3)CC2)cn1
InChIInChI=1S/C23H23Cl3N4O2/c1-28-13-17(12-27-28)14-29-5-7-30(8-6-29)23(31)18-4-2-3-16(9-18)15-32-22-20(25)10-19(24)11-21(22)26/h2-4,9-13H,5-8,14-15H2,1H3
InChIKeyDULLZNFLHCXJJJ-UHFFFAOYSA-N
XLogP4.92
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.82
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methanone with MolForge

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Related Compounds

(4-chlorophenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331488
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 9183476
(2,4-dichlorophenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331489
(4-benzylpiperazin-1-yl)-[3-[(2-chlorophenoxy)methyl]phenyl]methanone
CID 19289215
(3-methoxy-4-phenylmethoxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 86905497
[3-[(4-chlorophenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572606
[3-[(4-chlorophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325225
[3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19327571
[3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19296973
[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19323630
[3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572750
[4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331403

Frequently Asked Questions

What is the IUPAC name of [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methanone?
The IUPAC name of [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methanone (CID 19331374) is [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methanone.
What is the SMILES notation for [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methanone?
The canonical SMILES for [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methanone is Cn1cc(CN2CCN(C(=O)c3cccc(COc4c(Cl)cc(Cl)cc4Cl)c3)CC2)cn1.
What is the InChIKey of [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methanone?
The InChIKey is DULLZNFLHCXJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl3N4O2/c1-28-13-17(12-27-28)14-29-5-7-30(8-6-29)23(31)18-4-2-3-16(9-18)15-32-22-20(25)10-19(24)11-21(22)26/h2-4,9-13H,5-8,14-15H2,1H3.
What are the key properties of [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methanone?
[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methanone has a molecular weight of 493.82 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methanone is sourced from PubChem (CID 19331374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).