[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone

C22H23ClN4O2 — CID 54583959

IUPAC[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccccc1CN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIInChI=1S/C22H23ClN4O2/c1-29-21-5-3-2-4-17(21)15-26-10-12-27(13-11-26)22(28)20-14-19(24-25-20)16-6-8-18(23)9-7-16/h2-9,14H,10-13,15H2,1H3,(H,24,25)
InChIKeyUUOUKHVFSLUAIM-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.70
Rot. Bonds5

About [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone

[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 54583959) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID54583959
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccccc1CN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIInChI=1S/C22H23ClN4O2/c1-29-21-5-3-2-4-17(21)15-26-10-12-27(13-11-26)22(28)20-14-19(24-25-20)16-6-8-18(23)9-7-16/h2-9,14H,10-13,15H2,1H3,(H,24,25)
InChIKeyUUOUKHVFSLUAIM-UHFFFAOYSA-N
XLogP3.70
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone (CID 54583959) is [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone is COc1ccccc1CN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1.
What is the InChIKey of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is UUOUKHVFSLUAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-29-21-5-3-2-4-17(21)15-26-10-12-27(13-11-26)22(28)20-14-19(24-25-20)16-6-8-18(23)9-7-16/h2-9,14H,10-13,15H2,1H3,(H,24,25).
What are the key properties of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone?
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 410.91 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 54583959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).