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

C22H22Cl2FN5O2 — CID 11477115

IUPAC1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ccccn4)c(Cl)c3C)CC2)c(F)cc1Cl
InChIInChI=1S/C22H22Cl2FN5O2/c1-14-21(24)22(17-5-3-4-6-26-17)27-30(14)13-20(31)29-9-7-28(8-10-29)18-12-19(32-2)15(23)11-16(18)25/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyQFAVWDSLEARJCO-UHFFFAOYSA-N
MW478.36 g/mol
LogP4.06
Rot. Bonds5

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

1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone (PubChem CID 11477115) has the molecular formula C22H22Cl2FN5O2 and a molecular weight of 478.36 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-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)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone
PubChem CID11477115
Molecular FormulaC22H22Cl2FN5O2
Molecular Weight478.36 g/mol
Exact Mass477.11
IUPAC Name1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ccccn4)c(Cl)c3C)CC2)c(F)cc1Cl
InChIInChI=1S/C22H22Cl2FN5O2/c1-14-21(24)22(17-5-3-4-6-26-17)27-30(14)13-20(31)29-9-7-28(8-10-29)18-12-19(32-2)15(23)11-16(18)25/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyQFAVWDSLEARJCO-UHFFFAOYSA-N
XLogP4.06
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.36
LogP ≤ 54.06
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)piperazin-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)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone (CID 11477115) is 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-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)piperazin-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)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone is COc1cc(N2CCN(C(=O)Cn3nc(-c4ccccn4)c(Cl)c3C)CC2)c(F)cc1Cl.
What is the InChIKey of 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone?
The InChIKey is QFAVWDSLEARJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN5O2/c1-14-21(24)22(17-5-3-4-6-26-17)27-30(14)13-20(31)29-9-7-28(8-10-29)18-12-19(32-2)15(23)11-16(18)25/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone?
1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone has a molecular weight of 478.36 g/mol, XLogP of 4.06, 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)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyridin-2-ylpyrazol-1-yl)ethanone is sourced from PubChem (CID 11477115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).