[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone

C22H21Cl3N4O2 — CID 19472452

IUPAC[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccn(COc2ccccc2Cl)n1)N1CCN(Cc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C22H21Cl3N4O2/c23-17-5-3-6-18(24)16(17)14-27-10-12-28(13-11-27)22(30)20-8-9-29(26-20)15-31-21-7-2-1-4-19(21)25/h1-9H,10-15H2
InChIKeySZHVIIPFBKLRGO-UHFFFAOYSA-N
MW479.80 g/mol
LogP4.84
Rot. Bonds6

About [1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone

[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19472452) has the molecular formula C22H21Cl3N4O2 and a molecular weight of 479.80 g/mol. Its IUPAC name is [1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19472452
Molecular FormulaC22H21Cl3N4O2
Molecular Weight479.80 g/mol
Exact Mass478.07
IUPAC Name[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccn(COc2ccccc2Cl)n1)N1CCN(Cc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C22H21Cl3N4O2/c23-17-5-3-6-18(24)16(17)14-27-10-12-28(13-11-27)22(30)20-8-9-29(26-20)15-31-21-7-2-1-4-19(21)25/h1-9H,10-15H2
InChIKeySZHVIIPFBKLRGO-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

[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19472453
[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472896
[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-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472858
[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472573
(4-benzylpiperazin-1-yl)-[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19290847
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[1-(pyrazol-1-ylmethyl)pyrazol-3-yl]methanone
CID 19472404
tert-butyl 4-[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]-1,4-diazepane-1-carboxylate
CID 95752610
[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
[1-[(3-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472974
[1-[(2,6-dichlorophenoxy)methyl]pyrazol-3-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572772

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone (CID 19472452) is [1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone is O=C(c1ccn(COc2ccccc2Cl)n1)N1CCN(Cc2c(Cl)cccc2Cl)CC1.
What is the InChIKey of [1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is SZHVIIPFBKLRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3N4O2/c23-17-5-3-6-18(24)16(17)14-27-10-12-28(13-11-27)22(30)20-8-9-29(26-20)15-31-21-7-2-1-4-19(21)25/h1-9H,10-15H2.
What are the key properties of [1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone?
[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-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-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19472452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).