(4-benzylpiperazin-1-yl)-[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]methanone

C22H22BrClN4O2 — CID 19290847

IUPAC(4-benzylpiperazin-1-yl)-[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]methanone
SMILESO=C(c1ccn(COc2ccc(Br)cc2Cl)n1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H22BrClN4O2/c23-18-6-7-21(19(24)14-18)30-16-28-9-8-20(25-28)22(29)27-12-10-26(11-13-27)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16H2
InChIKeyZRJNHQAPDFASGS-UHFFFAOYSA-N
MW489.80 g/mol
LogP4.29
Rot. Bonds6

About (4-benzylpiperazin-1-yl)-[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]methanone

(4-benzylpiperazin-1-yl)-[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]methanone (PubChem CID 19290847) has the molecular formula C22H22BrClN4O2 and a molecular weight of 489.80 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]methanone
PubChem CID19290847
Molecular FormulaC22H22BrClN4O2
Molecular Weight489.80 g/mol
Exact Mass488.06
IUPAC Name(4-benzylpiperazin-1-yl)-[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]methanone
SMILESO=C(c1ccn(COc2ccc(Br)cc2Cl)n1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H22BrClN4O2/c23-18-6-7-21(19(24)14-18)30-16-28-9-8-20(25-28)22(29)27-12-10-26(11-13-27)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16H2
InChIKeyZRJNHQAPDFASGS-UHFFFAOYSA-N
XLogP4.29
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.80
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19472855
[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472858
[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472567
[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472452
[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19472458
[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19472864
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1-(phenoxymethyl)pyrazol-3-yl]methanone
CID 19472780
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2,6-dichlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19472687
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19472453
[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]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19472574
[1-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19473181

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]methanone (CID 19290847) is (4-benzylpiperazin-1-yl)-[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]methanone is O=C(c1ccn(COc2ccc(Br)cc2Cl)n1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]methanone?
The InChIKey is ZRJNHQAPDFASGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN4O2/c23-18-6-7-21(19(24)14-18)30-16-28-9-8-20(25-28)22(29)27-12-10-26(11-13-27)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]methanone?
(4-benzylpiperazin-1-yl)-[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]methanone has a molecular weight of 489.80 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]methanone is sourced from PubChem (CID 19290847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).