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

C23H24Cl2FN5O2 — CID 68819069

IUPAC1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ccccn4)c(Cl)c3C)C(C)C2)c(F)cc1Cl
InChIInChI=1S/C23H24Cl2FN5O2/c1-14-12-29(19-11-20(33-3)16(24)10-17(19)26)8-9-30(14)21(32)13-31-15(2)22(25)23(28-31)18-6-4-5-7-27-18/h4-7,10-11,14H,8-9,12-13H2,1-3H3
InChIKeyFSBZJNZQWPPPMI-UHFFFAOYSA-N
MW492.38 g/mol
LogP4.45
Rot. Bonds5

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

1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone (PubChem CID 68819069) has the molecular formula C23H24Cl2FN5O2 and a molecular weight of 492.38 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone
PubChem CID68819069
Molecular FormulaC23H24Cl2FN5O2
Molecular Weight492.38 g/mol
Exact Mass491.13
IUPAC Name1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ccccn4)c(Cl)c3C)C(C)C2)c(F)cc1Cl
InChIInChI=1S/C23H24Cl2FN5O2/c1-14-12-29(19-11-20(33-3)16(24)10-17(19)26)8-9-30(14)21(32)13-31-15(2)22(25)23(28-31)18-6-4-5-7-27-18/h4-7,10-11,14H,8-9,12-13H2,1-3H3
InChIKeyFSBZJNZQWPPPMI-UHFFFAOYSA-N
XLogP4.45
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone (CID 68819069) is 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone is COc1cc(N2CCN(C(=O)Cn3nc(-c4ccccn4)c(Cl)c3C)C(C)C2)c(F)cc1Cl.
What is the InChIKey of 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone?
The InChIKey is FSBZJNZQWPPPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2FN5O2/c1-14-12-29(19-11-20(33-3)16(24)10-17(19)26)8-9-30(14)21(32)13-31-15(2)22(25)23(28-31)18-6-4-5-7-27-18/h4-7,10-11,14H,8-9,12-13H2,1-3H3.
What are the key properties of 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone?
1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone has a molecular weight of 492.38 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone is sourced from PubChem (CID 68819069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).