[4-[4-fluoro-1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]piperidin-4-yl]methyl acetate

C25H28FN3O3 — CID 145464519

IUPAC[4-[4-fluoro-1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]piperidin-4-yl]methyl acetate
SMILESCOc1ccc(-n2nc(C3(COC(C)=O)CCNCC3)c(F)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C25H28FN3O3/c1-17-4-6-19(7-5-17)23-22(26)24(25(16-32-18(2)30)12-14-27-15-13-25)28-29(23)20-8-10-21(31-3)11-9-20/h4-11,27H,12-16H2,1-3H3
InChIKeyLJWIXVOZFJQNNR-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.18
Rot. Bonds6

About [4-[4-fluoro-1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]piperidin-4-yl]methyl acetate

[4-[4-fluoro-1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]piperidin-4-yl]methyl acetate (PubChem CID 145464519) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is [4-[4-fluoro-1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]piperidin-4-yl]methyl acetate.

Molecular Properties

Compound Name[4-[4-fluoro-1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]piperidin-4-yl]methyl acetate
PubChem CID145464519
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Name[4-[4-fluoro-1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]piperidin-4-yl]methyl acetate
SMILESCOc1ccc(-n2nc(C3(COC(C)=O)CCNCC3)c(F)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C25H28FN3O3/c1-17-4-6-19(7-5-17)23-22(26)24(25(16-32-18(2)30)12-14-27-15-13-25)28-29(23)20-8-10-21(31-3)11-9-20/h4-11,27H,12-16H2,1-3H3
InChIKeyLJWIXVOZFJQNNR-UHFFFAOYSA-N
XLogP4.18
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[4-fluoro-1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]piperidin-4-yl]methyl acetate?
The IUPAC name of [4-[4-fluoro-1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]piperidin-4-yl]methyl acetate (CID 145464519) is [4-[4-fluoro-1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]piperidin-4-yl]methyl acetate.
What is the SMILES notation for [4-[4-fluoro-1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]piperidin-4-yl]methyl acetate?
The canonical SMILES for [4-[4-fluoro-1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]piperidin-4-yl]methyl acetate is COc1ccc(-n2nc(C3(COC(C)=O)CCNCC3)c(F)c2-c2ccc(C)cc2)cc1.
What is the InChIKey of [4-[4-fluoro-1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]piperidin-4-yl]methyl acetate?
The InChIKey is LJWIXVOZFJQNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-17-4-6-19(7-5-17)23-22(26)24(25(16-32-18(2)30)12-14-27-15-13-25)28-29(23)20-8-10-21(31-3)11-9-20/h4-11,27H,12-16H2,1-3H3.
What are the key properties of [4-[4-fluoro-1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]piperidin-4-yl]methyl acetate?
[4-[4-fluoro-1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]piperidin-4-yl]methyl acetate has a molecular weight of 437.52 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-fluoro-1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]piperidin-4-yl]methyl acetate is sourced from PubChem (CID 145464519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).