1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrazol-1-ylpyrazol-1-yl)ethanone

C21H24Cl2N6O2 — CID 68653591

IUPAC1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrazol-1-ylpyrazol-1-yl)ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-n4cccn4)c(Cl)c3C)C(C)C2)ccc1Cl
InChIInChI=1S/C21H24Cl2N6O2/c1-14-12-26(16-5-6-17(22)18(11-16)31-3)9-10-27(14)19(30)13-29-15(2)20(23)21(25-29)28-8-4-7-24-28/h4-8,11,14H,9-10,12-13H2,1-3H3
InChIKeyOOWRLBPIAHZXTN-UHFFFAOYSA-N
MW463.37 g/mol
LogP3.43
Rot. Bonds5

About 1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrazol-1-ylpyrazol-1-yl)ethanone

1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrazol-1-ylpyrazol-1-yl)ethanone (PubChem CID 68653591) has the molecular formula C21H24Cl2N6O2 and a molecular weight of 463.37 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrazol-1-ylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrazol-1-ylpyrazol-1-yl)ethanone
PubChem CID68653591
Molecular FormulaC21H24Cl2N6O2
Molecular Weight463.37 g/mol
Exact Mass462.13
IUPAC Name1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrazol-1-ylpyrazol-1-yl)ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-n4cccn4)c(Cl)c3C)C(C)C2)ccc1Cl
InChIInChI=1S/C21H24Cl2N6O2/c1-14-12-26(16-5-6-17(22)18(11-16)31-3)9-10-27(14)19(30)13-29-15(2)20(23)21(25-29)28-8-4-7-24-28/h4-8,11,14H,9-10,12-13H2,1-3H3
InChIKeyOOWRLBPIAHZXTN-UHFFFAOYSA-N
XLogP3.43
TPSA68.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrazol-1-ylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrazol-1-ylpyrazol-1-yl)ethanone (CID 68653591) is 1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrazol-1-ylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrazol-1-ylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrazol-1-ylpyrazol-1-yl)ethanone is COc1cc(N2CCN(C(=O)Cn3nc(-n4cccn4)c(Cl)c3C)C(C)C2)ccc1Cl.
What is the InChIKey of 1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrazol-1-ylpyrazol-1-yl)ethanone?
The InChIKey is OOWRLBPIAHZXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N6O2/c1-14-12-26(16-5-6-17(22)18(11-16)31-3)9-10-27(14)19(30)13-29-15(2)20(23)21(25-29)28-8-4-7-24-28/h4-8,11,14H,9-10,12-13H2,1-3H3.
What are the key properties of 1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrazol-1-ylpyrazol-1-yl)ethanone?
1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrazol-1-ylpyrazol-1-yl)ethanone has a molecular weight of 463.37 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrazol-1-ylpyrazol-1-yl)ethanone is sourced from PubChem (CID 68653591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).