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

C22H21Cl2FN4O2 — CID 19472453

IUPAC[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]methanone
SMILESO=C(c1ccn(COc2ccccc2Cl)n1)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C22H21Cl2FN4O2/c23-17-5-3-6-19(25)16(17)14-27-10-12-28(13-11-27)22(30)20-8-9-29(26-20)15-31-21-7-2-1-4-18(21)24/h1-9H,10-15H2
InChIKeyDXGFGICPNBYVLA-UHFFFAOYSA-N
MW463.34 g/mol
LogP4.32
Rot. Bonds6

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

[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]methanone (PubChem CID 19472453) has the molecular formula C22H21Cl2FN4O2 and a molecular weight of 463.34 g/mol. Its IUPAC name is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]methanone
PubChem CID19472453
Molecular FormulaC22H21Cl2FN4O2
Molecular Weight463.34 g/mol
Exact Mass462.10
IUPAC Name[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]methanone
SMILESO=C(c1ccn(COc2ccccc2Cl)n1)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C22H21Cl2FN4O2/c23-17-5-3-6-19(25)16(17)14-27-10-12-28(13-11-27)22(30)20-8-9-29(26-20)15-31-21-7-2-1-4-18(21)24/h1-9H,10-15H2
InChIKeyDXGFGICPNBYVLA-UHFFFAOYSA-N
XLogP4.32
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.34
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472452
[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
[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19472458
[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472896
[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-benzylpiperazin-1-yl)-[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19290847
[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472799
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone
CID 19473069
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-methoxyphenoxy)methyl]pyrazol-3-yl]methanone
CID 19473045
tert-butyl 4-[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]-1,4-diazepane-1-carboxylate
CID 95752610

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]methanone?
The IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]methanone (CID 19472453) is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]methanone.
What is the SMILES notation for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]methanone?
The canonical SMILES for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]methanone is O=C(c1ccn(COc2ccccc2Cl)n1)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]methanone?
The InChIKey is DXGFGICPNBYVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN4O2/c23-17-5-3-6-19(25)16(17)14-27-10-12-28(13-11-27)22(30)20-8-9-29(26-20)15-31-21-7-2-1-4-18(21)24/h1-9H,10-15H2.
What are the key properties of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]methanone?
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]methanone has a molecular weight of 463.34 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]methanone is sourced from PubChem (CID 19472453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).