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

C22H21ClF2N4O2 — CID 19472595

IUPAC[1-[(3-chloro-4-fluorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccn(COc2ccc(F)c(Cl)c2)n1)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C22H21ClF2N4O2/c23-18-13-17(5-6-20(18)25)31-15-29-8-7-21(26-29)22(30)28-11-9-27(10-12-28)14-16-3-1-2-4-19(16)24/h1-8,13H,9-12,14-15H2
InChIKeyQAZALPPWSWUQBB-UHFFFAOYSA-N
MW446.89 g/mol
LogP3.81
Rot. Bonds6

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

[1-[(3-chloro-4-fluorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19472595) has the molecular formula C22H21ClF2N4O2 and a molecular weight of 446.89 g/mol. Its IUPAC name is [1-[(3-chloro-4-fluorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(3-chloro-4-fluorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19472595
Molecular FormulaC22H21ClF2N4O2
Molecular Weight446.89 g/mol
Exact Mass446.13
IUPAC Name[1-[(3-chloro-4-fluorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccn(COc2ccc(F)c(Cl)c2)n1)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C22H21ClF2N4O2/c23-18-13-17(5-6-20(18)25)31-15-29-8-7-21(26-29)22(30)28-11-9-27(10-12-28)14-16-3-1-2-4-19(16)24/h1-8,13H,9-12,14-15H2
InChIKeyQAZALPPWSWUQBB-UHFFFAOYSA-N
XLogP3.81
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-methoxyphenoxy)methyl]pyrazol-3-yl]methanone
CID 19473045
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone
CID 19473069
[1-[(3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17022181
[1-[(3-chloro-4-fluorophenoxy)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19472598
[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472799
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone
CID 19473060
[1-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19473181
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19472453
1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 7017307
[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
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1-(phenoxymethyl)pyrazol-3-yl]methanone
CID 19472780

Frequently Asked Questions

What is the IUPAC name of [1-[(3-chloro-4-fluorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-[(3-chloro-4-fluorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 19472595) is [1-[(3-chloro-4-fluorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(3-chloro-4-fluorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-[(3-chloro-4-fluorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone is O=C(c1ccn(COc2ccc(F)c(Cl)c2)n1)N1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of [1-[(3-chloro-4-fluorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is QAZALPPWSWUQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N4O2/c23-18-13-17(5-6-20(18)25)31-15-29-8-7-21(26-29)22(30)28-11-9-27(10-12-28)14-16-3-1-2-4-19(16)24/h1-8,13H,9-12,14-15H2.
What are the key properties of [1-[(3-chloro-4-fluorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
[1-[(3-chloro-4-fluorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 446.89 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-chloro-4-fluorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19472595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).