[1-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone

C22H21Cl3N4O2 — CID 19473181

IUPAC[1-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccn(COc2ccc(Cl)cc2)n1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C22H21Cl3N4O2/c23-17-2-4-18(5-3-17)31-15-29-8-7-21(26-29)22(30)28-11-9-27(10-12-28)14-16-1-6-19(24)20(25)13-16/h1-8,13H,9-12,14-15H2
InChIKeyKWVRGLAPDXMGQS-UHFFFAOYSA-N
MW479.80 g/mol
LogP4.84
Rot. Bonds6

About [1-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone

[1-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19473181) has the molecular formula C22H21Cl3N4O2 and a molecular weight of 479.80 g/mol. Its IUPAC name is [1-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19473181
Molecular FormulaC22H21Cl3N4O2
Molecular Weight479.80 g/mol
Exact Mass478.07
IUPAC Name[1-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccn(COc2ccc(Cl)cc2)n1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C22H21Cl3N4O2/c23-17-2-4-18(5-3-17)31-15-29-8-7-21(26-29)22(30)28-11-9-27(10-12-28)14-16-1-6-19(24)20(25)13-16/h1-8,13H,9-12,14-15H2
InChIKeyKWVRGLAPDXMGQS-UHFFFAOYSA-N
XLogP4.84
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.80
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(3-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472974
[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472567
[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19472805
[1-[(3-chloro-4-fluorophenoxy)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19472598
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1-(phenoxymethyl)pyrazol-3-yl]methanone
CID 19472780
[1-[(3-chloro-4-fluorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472595
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2,6-dichlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19472687
[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472573
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-methoxyphenoxy)methyl]pyrazol-3-yl]methanone
CID 19473034
[1-[(2,6-dichlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19323249
[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472799
(4-benzylpiperazin-1-yl)-[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19290847

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone (CID 19473181) is [1-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone is O=C(c1ccn(COc2ccc(Cl)cc2)n1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of [1-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is KWVRGLAPDXMGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3N4O2/c23-17-2-4-18(5-3-17)31-15-29-8-7-21(26-29)22(30)28-11-9-27(10-12-28)14-16-1-6-19(24)20(25)13-16/h1-8,13H,9-12,14-15H2.
What are the key properties of [1-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone?
[1-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 479.80 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19473181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).