[1-[(2,6-dichlorophenoxy)methyl]pyrazol-3-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

C21H21Cl2N5O2 — CID 19572772

IUPAC[1-[(2,6-dichlorophenoxy)methyl]pyrazol-3-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccn(COc2c(Cl)cccc2Cl)n1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C21H21Cl2N5O2/c22-17-4-1-5-18(23)20(17)30-15-28-8-6-19(25-28)21(29)27-11-9-26(10-12-27)14-16-3-2-7-24-13-16/h1-8,13H,9-12,14-15H2
InChIKeyNMVSLWRZAXUKHS-UHFFFAOYSA-N
MW446.34 g/mol
LogP3.58
Rot. Bonds6

About [1-[(2,6-dichlorophenoxy)methyl]pyrazol-3-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

[1-[(2,6-dichlorophenoxy)methyl]pyrazol-3-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 19572772) has the molecular formula C21H21Cl2N5O2 and a molecular weight of 446.34 g/mol. Its IUPAC name is [1-[(2,6-dichlorophenoxy)methyl]pyrazol-3-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2,6-dichlorophenoxy)methyl]pyrazol-3-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID19572772
Molecular FormulaC21H21Cl2N5O2
Molecular Weight446.34 g/mol
Exact Mass445.11
IUPAC Name[1-[(2,6-dichlorophenoxy)methyl]pyrazol-3-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccn(COc2c(Cl)cccc2Cl)n1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C21H21Cl2N5O2/c22-17-4-1-5-18(23)20(17)30-15-28-8-6-19(25-28)21(29)27-11-9-26(10-12-27)14-16-3-2-7-24-13-16/h1-8,13H,9-12,14-15H2
InChIKeyNMVSLWRZAXUKHS-UHFFFAOYSA-N
XLogP3.58
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2,6-dichlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19472687
[1-[(2,6-dichlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19323249
[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472452
[1-[(3-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472974
(2,3-dichlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19574158
(4-benzylpiperazin-1-yl)-[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19290847
[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-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472567
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19472453
[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19472805
[1-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19473181

Frequently Asked Questions

What is the IUPAC name of [1-[(2,6-dichlorophenoxy)methyl]pyrazol-3-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[(2,6-dichlorophenoxy)methyl]pyrazol-3-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (CID 19572772) is [1-[(2,6-dichlorophenoxy)methyl]pyrazol-3-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(2,6-dichlorophenoxy)methyl]pyrazol-3-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[(2,6-dichlorophenoxy)methyl]pyrazol-3-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is O=C(c1ccn(COc2c(Cl)cccc2Cl)n1)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of [1-[(2,6-dichlorophenoxy)methyl]pyrazol-3-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is NMVSLWRZAXUKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5O2/c22-17-4-1-5-18(23)20(17)30-15-28-8-6-19(25-28)21(29)27-11-9-26(10-12-27)14-16-3-2-7-24-13-16/h1-8,13H,9-12,14-15H2.
What are the key properties of [1-[(2,6-dichlorophenoxy)methyl]pyrazol-3-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
[1-[(2,6-dichlorophenoxy)methyl]pyrazol-3-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 446.34 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,6-dichlorophenoxy)methyl]pyrazol-3-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 19572772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).