5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-one

C18H16F3N3O2 — CID 135355383

IUPAC5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-one
SMILESCn1cc(-c2cnn(Cc3ccccc3)c2)c(OCC(F)(F)F)cc1=O
InChIInChI=1S/C18H16F3N3O2/c1-23-11-15(16(7-17(23)25)26-12-18(19,20)21)14-8-22-24(10-14)9-13-5-3-2-4-6-13/h2-8,10-11H,9,12H2,1H3
InChIKeyHKPFRGOINKBCCK-UHFFFAOYSA-N
MW363.34 g/mol
LogP3.24
Rot. Bonds5

About 5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-one

5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-one (PubChem CID 135355383) has the molecular formula C18H16F3N3O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is 5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-one.

Molecular Properties

Compound Name5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-one
PubChem CID135355383
Molecular FormulaC18H16F3N3O2
Molecular Weight363.34 g/mol
Exact Mass363.12
IUPAC Name5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-one
SMILESCn1cc(-c2cnn(Cc3ccccc3)c2)c(OCC(F)(F)F)cc1=O
InChIInChI=1S/C18H16F3N3O2/c1-23-11-15(16(7-17(23)25)26-12-18(19,20)21)14-8-22-24(10-14)9-13-5-3-2-4-6-13/h2-8,10-11H,9,12H2,1H3
InChIKeyHKPFRGOINKBCCK-UHFFFAOYSA-N
XLogP3.24
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-one?
The IUPAC name of 5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-one (CID 135355383) is 5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-one.
What is the SMILES notation for 5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-one?
The canonical SMILES for 5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-one is Cn1cc(-c2cnn(Cc3ccccc3)c2)c(OCC(F)(F)F)cc1=O.
What is the InChIKey of 5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-one?
The InChIKey is HKPFRGOINKBCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2/c1-23-11-15(16(7-17(23)25)26-12-18(19,20)21)14-8-22-24(10-14)9-13-5-3-2-4-6-13/h2-8,10-11H,9,12H2,1H3.
What are the key properties of 5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-one?
5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-one has a molecular weight of 363.34 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-one is sourced from PubChem (CID 135355383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).