[4-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

C26H31ClN4O2 — CID 19572286

IUPAC[4-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCCn1cc(CN2CCN(C(=O)c3ccc(COc4cc(C)ccc4Cl)cc3)CC2)c(C)n1
InChIInChI=1S/C26H31ClN4O2/c1-4-31-17-23(20(3)28-31)16-29-11-13-30(14-12-29)26(32)22-8-6-21(7-9-22)18-33-25-15-19(2)5-10-24(25)27/h5-10,15,17H,4,11-14,16,18H2,1-3H3
InChIKeyWLTWGKYCQDMXEB-UHFFFAOYSA-N
MW467.01 g/mol
LogP4.71
Rot. Bonds7

About [4-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

[4-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 19572286) has the molecular formula C26H31ClN4O2 and a molecular weight of 467.01 g/mol. Its IUPAC name is [4-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID19572286
Molecular FormulaC26H31ClN4O2
Molecular Weight467.01 g/mol
Exact Mass466.21
IUPAC Name[4-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCCn1cc(CN2CCN(C(=O)c3ccc(COc4cc(C)ccc4Cl)cc3)CC2)c(C)n1
InChIInChI=1S/C26H31ClN4O2/c1-4-31-17-23(20(3)28-31)16-29-11-13-30(14-12-29)26(32)22-8-6-21(7-9-22)18-33-25-15-19(2)5-10-24(25)27/h5-10,15,17H,4,11-14,16,18H2,1-3H3
InChIKeyWLTWGKYCQDMXEB-UHFFFAOYSA-N
XLogP4.71
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19572291
(4-chloro-3-nitrophenyl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19572373
[3-[(4-ethoxyphenoxy)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333949
[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19503440
[3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327438
[3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572750
[2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19479156
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2,6-dimethylphenoxy)methyl]phenyl]methanone
CID 19295139
[4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331403
(4-benzylpiperazin-1-yl)-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19488767
[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333950
[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 19333939

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (CID 19572286) is [4-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is CCn1cc(CN2CCN(C(=O)c3ccc(COc4cc(C)ccc4Cl)cc3)CC2)c(C)n1.
What is the InChIKey of [4-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is WLTWGKYCQDMXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O2/c1-4-31-17-23(20(3)28-31)16-29-11-13-30(14-12-29)26(32)22-8-6-21(7-9-22)18-33-25-15-19(2)5-10-24(25)27/h5-10,15,17H,4,11-14,16,18H2,1-3H3.
What are the key properties of [4-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
[4-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 467.01 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19572286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).