1-ethyl-5-[2-(3-fluorophenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-piperidin-4-ylpyrazol-3-one

C26H25F2N5O2 — CID 10174139

IUPAC1-ethyl-5-[2-(3-fluorophenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-piperidin-4-ylpyrazol-3-one
SMILESCCn1c(-c2ccnc(Oc3cccc(F)c3)n2)c(-c2ccc(F)cc2)c(=O)n1C1CCNCC1
InChIInChI=1S/C26H25F2N5O2/c1-2-32-24(22-12-15-30-26(31-22)35-21-5-3-4-19(28)16-21)23(17-6-8-18(27)9-7-17)25(34)33(32)20-10-13-29-14-11-20/h3-9,12,15-16,20,29H,2,10-11,13-14H2,1H3
InChIKeyCJRZIBUFRRFJRH-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.79
Rot. Bonds6

About 1-ethyl-5-[2-(3-fluorophenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-piperidin-4-ylpyrazol-3-one

1-ethyl-5-[2-(3-fluorophenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-piperidin-4-ylpyrazol-3-one (PubChem CID 10174139) has the molecular formula C26H25F2N5O2 and a molecular weight of 477.52 g/mol. Its IUPAC name is 1-ethyl-5-[2-(3-fluorophenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-piperidin-4-ylpyrazol-3-one.

Molecular Properties

Compound Name1-ethyl-5-[2-(3-fluorophenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-piperidin-4-ylpyrazol-3-one
PubChem CID10174139
Molecular FormulaC26H25F2N5O2
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name1-ethyl-5-[2-(3-fluorophenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-piperidin-4-ylpyrazol-3-one
SMILESCCn1c(-c2ccnc(Oc3cccc(F)c3)n2)c(-c2ccc(F)cc2)c(=O)n1C1CCNCC1
InChIInChI=1S/C26H25F2N5O2/c1-2-32-24(22-12-15-30-26(31-22)35-21-5-3-4-19(28)16-21)23(17-6-8-18(27)9-7-17)25(34)33(32)20-10-13-29-14-11-20/h3-9,12,15-16,20,29H,2,10-11,13-14H2,1H3
InChIKeyCJRZIBUFRRFJRH-UHFFFAOYSA-N
XLogP4.79
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[2-(3-fluorophenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-piperidin-4-ylpyrazol-3-one?
The IUPAC name of 1-ethyl-5-[2-(3-fluorophenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-piperidin-4-ylpyrazol-3-one (CID 10174139) is 1-ethyl-5-[2-(3-fluorophenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-piperidin-4-ylpyrazol-3-one.
What is the SMILES notation for 1-ethyl-5-[2-(3-fluorophenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-piperidin-4-ylpyrazol-3-one?
The canonical SMILES for 1-ethyl-5-[2-(3-fluorophenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-piperidin-4-ylpyrazol-3-one is CCn1c(-c2ccnc(Oc3cccc(F)c3)n2)c(-c2ccc(F)cc2)c(=O)n1C1CCNCC1.
What is the InChIKey of 1-ethyl-5-[2-(3-fluorophenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-piperidin-4-ylpyrazol-3-one?
The InChIKey is CJRZIBUFRRFJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O2/c1-2-32-24(22-12-15-30-26(31-22)35-21-5-3-4-19(28)16-21)23(17-6-8-18(27)9-7-17)25(34)33(32)20-10-13-29-14-11-20/h3-9,12,15-16,20,29H,2,10-11,13-14H2,1H3.
What are the key properties of 1-ethyl-5-[2-(3-fluorophenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-piperidin-4-ylpyrazol-3-one?
1-ethyl-5-[2-(3-fluorophenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-piperidin-4-ylpyrazol-3-one has a molecular weight of 477.52 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[2-(3-fluorophenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-piperidin-4-ylpyrazol-3-one is sourced from PubChem (CID 10174139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).