4-ethyl-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one

C19H23FN6O — CID 56715911

IUPAC4-ethyl-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCCNC2)nn(Cc2cnn(-c3ccccc3F)c2)c1=O
InChIInChI=1S/C19H23FN6O/c1-2-24-18(15-6-5-9-21-11-15)23-26(19(24)27)13-14-10-22-25(12-14)17-8-4-3-7-16(17)20/h3-4,7-8,10,12,15,21H,2,5-6,9,11,13H2,1H3
InChIKeyZPUKMFBPYYYIEI-UHFFFAOYSA-N
MW370.43 g/mol
LogP1.90
Rot. Bonds5

About 4-ethyl-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one

4-ethyl-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one (PubChem CID 56715911) has the molecular formula C19H23FN6O and a molecular weight of 370.43 g/mol. Its IUPAC name is 4-ethyl-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one
PubChem CID56715911
Molecular FormulaC19H23FN6O
Molecular Weight370.43 g/mol
Exact Mass370.19
IUPAC Name4-ethyl-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCCNC2)nn(Cc2cnn(-c3ccccc3F)c2)c1=O
InChIInChI=1S/C19H23FN6O/c1-2-24-18(15-6-5-9-21-11-15)23-26(19(24)27)13-14-10-22-25(12-14)17-8-4-3-7-16(17)20/h3-4,7-8,10,12,15,21H,2,5-6,9,11,13H2,1H3
InChIKeyZPUKMFBPYYYIEI-UHFFFAOYSA-N
XLogP1.90
TPSA69.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one (CID 56715911) is 4-ethyl-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one is CCn1c(C2CCCNC2)nn(Cc2cnn(-c3ccccc3F)c2)c1=O.
What is the InChIKey of 4-ethyl-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one?
The InChIKey is ZPUKMFBPYYYIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6O/c1-2-24-18(15-6-5-9-21-11-15)23-26(19(24)27)13-14-10-22-25(12-14)17-8-4-3-7-16(17)20/h3-4,7-8,10,12,15,21H,2,5-6,9,11,13H2,1H3.
What are the key properties of 4-ethyl-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one?
4-ethyl-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one has a molecular weight of 370.43 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 56715911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).