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

C22H21BrClFN4O2 — CID 19472573

IUPAC[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccn(COc2ccc(Br)cc2)n1)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C22H21BrClFN4O2/c23-16-4-6-17(7-5-16)31-15-29-9-8-21(26-29)22(30)28-12-10-27(11-13-28)14-18-19(24)2-1-3-20(18)25/h1-9H,10-15H2
InChIKeyLQXVLVZWTNXNLC-UHFFFAOYSA-N
MW507.79 g/mol
LogP4.43
Rot. Bonds6

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

[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19472573) has the molecular formula C22H21BrClFN4O2 and a molecular weight of 507.79 g/mol. Its IUPAC name is [1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19472573
Molecular FormulaC22H21BrClFN4O2
Molecular Weight507.79 g/mol
Exact Mass506.05
IUPAC Name[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccn(COc2ccc(Br)cc2)n1)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C22H21BrClFN4O2/c23-16-4-6-17(7-5-16)31-15-29-9-8-21(26-29)22(30)28-12-10-27(11-13-28)14-18-19(24)2-1-3-20(18)25/h1-9H,10-15H2
InChIKeyLQXVLVZWTNXNLC-UHFFFAOYSA-N
XLogP4.43
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.79
LogP ≤ 54.43
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-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472858
[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-[(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-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472896
[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 35527935
[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19472574
1-[(4-bromophenoxy)methyl]-N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19272410
[1-[(3-chloro-4-fluorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472595
[1-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19473181
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1-(phenoxymethyl)pyrazol-3-yl]methanone
CID 19472780
(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-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 19472573) is [1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone is O=C(c1ccn(COc2ccc(Br)cc2)n1)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of [1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is LQXVLVZWTNXNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrClFN4O2/c23-16-4-6-17(7-5-16)31-15-29-9-8-21(26-29)22(30)28-12-10-27(11-13-28)14-18-19(24)2-1-3-20(18)25/h1-9H,10-15H2.
What are the key properties of [1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone?
[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 507.79 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19472573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).