[2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone

C22H22Cl2N4O2 — CID 19479146

IUPAC[2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccnn1COc1ccccc1Cl)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C22H22Cl2N4O2/c23-18-5-3-4-17(14-18)15-26-10-12-27(13-11-26)22(29)20-8-9-25-28(20)16-30-21-7-2-1-6-19(21)24/h1-9,14H,10-13,15-16H2
InChIKeySHEOXBOMPBGSKF-UHFFFAOYSA-N
MW445.35 g/mol
LogP4.18
Rot. Bonds6

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

[2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19479146) has the molecular formula C22H22Cl2N4O2 and a molecular weight of 445.35 g/mol. Its IUPAC name is [2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19479146
Molecular FormulaC22H22Cl2N4O2
Molecular Weight445.35 g/mol
Exact Mass444.11
IUPAC Name[2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccnn1COc1ccccc1Cl)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C22H22Cl2N4O2/c23-18-5-3-4-17(14-18)15-26-10-12-27(13-11-26)22(29)20-8-9-25-28(20)16-30-21-7-2-1-6-19(21)24/h1-9,14H,10-13,15-16H2
InChIKeySHEOXBOMPBGSKF-UHFFFAOYSA-N
XLogP4.18
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19479147
[2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19479156
[2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19479155
ethyl 4-[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 19479138
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19293255
2-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485579
2-[5-(4-benzylpiperazine-1-carbonyl)pyrazol-1-yl]acetic acid
CID 19482322
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 19479074
(4-benzylpiperazin-1-yl)-[3-[(2-chlorophenoxy)methyl]phenyl]methanone
CID 19289215
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2,6-dichlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19472687
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 9183476
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone;oxalic acid
CID 52994628

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone (CID 19479146) is [2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone is O=C(c1ccnn1COc1ccccc1Cl)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of [2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is SHEOXBOMPBGSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O2/c23-18-5-3-4-17(14-18)15-26-10-12-27(13-11-26)22(29)20-8-9-25-28(20)16-30-21-7-2-1-6-19(21)24/h1-9,14H,10-13,15-16H2.
What are the key properties of [2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone?
[2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 445.35 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19479146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).