[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

C23H23ClFN5O3 — CID 55305564

IUPAC[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)N3CCN(c4ccc(F)cc4)CC3)n2)n1
InChIInChI=1S/C23H23ClFN5O3/c1-15-13-16(2)30(27-15)20-8-7-19(24)22(26-20)23(32)33-14-21(31)29-11-9-28(10-12-29)18-5-3-17(25)4-6-18/h3-8,13H,9-12,14H2,1-2H3
InChIKeyWAYFZCQWUKRTEC-UHFFFAOYSA-N
MW471.92 g/mol
LogP3.18
Rot. Bonds5

About [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 55305564) has the molecular formula C23H23ClFN5O3 and a molecular weight of 471.92 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
PubChem CID55305564
Molecular FormulaC23H23ClFN5O3
Molecular Weight471.92 g/mol
Exact Mass471.15
IUPAC Name[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)N3CCN(c4ccc(F)cc4)CC3)n2)n1
InChIInChI=1S/C23H23ClFN5O3/c1-15-13-16(2)30(27-15)20-8-7-19(24)22(26-20)23(32)33-14-21(31)29-11-9-28(10-12-29)18-5-3-17(25)4-6-18/h3-8,13H,9-12,14H2,1-2H3
InChIKeyWAYFZCQWUKRTEC-UHFFFAOYSA-N
XLogP3.18
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The IUPAC name of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 55305564) is [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The canonical SMILES for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)N3CCN(c4ccc(F)cc4)CC3)n2)n1.
What is the InChIKey of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The InChIKey is WAYFZCQWUKRTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O3/c1-15-13-16(2)30(27-15)20-8-7-19(24)22(26-20)23(32)33-14-21(31)29-11-9-28(10-12-29)18-5-3-17(25)4-6-18/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 471.92 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 55305564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).