3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-5-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-one

C21H20ClF3N4O3 — CID 155351811

IUPAC3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-5-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-one
SMILESCc1cn(CC(F)(F)F)c(=O)c2c(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)cnn12
InChIInChI=1S/C21H20ClF3N4O3/c1-13-11-28(12-21(23,24)25)20(31)18-17(10-26-29(13)18)19(30)27-8-6-16(7-9-27)32-15-4-2-14(22)3-5-15/h2-5,10-11,16H,6-9,12H2,1H3
InChIKeyOMXROEAZMARIMY-UHFFFAOYSA-N
MW468.86 g/mol
LogP3.70
Rot. Bonds4

About 3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-5-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-one

3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-5-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 155351811) has the molecular formula C21H20ClF3N4O3 and a molecular weight of 468.86 g/mol. Its IUPAC name is 3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-5-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-5-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-one
PubChem CID155351811
Molecular FormulaC21H20ClF3N4O3
Molecular Weight468.86 g/mol
Exact Mass468.12
IUPAC Name3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-5-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-one
SMILESCc1cn(CC(F)(F)F)c(=O)c2c(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)cnn12
InChIInChI=1S/C21H20ClF3N4O3/c1-13-11-28(12-21(23,24)25)20(31)18-17(10-26-29(13)18)19(30)27-8-6-16(7-9-27)32-15-4-2-14(22)3-5-15/h2-5,10-11,16H,6-9,12H2,1H3
InChIKeyOMXROEAZMARIMY-UHFFFAOYSA-N
XLogP3.70
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.86
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-5-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-5-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-one (CID 155351811) is 3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-5-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-5-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-5-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-one is Cc1cn(CC(F)(F)F)c(=O)c2c(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)cnn12.
What is the InChIKey of 3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-5-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is OMXROEAZMARIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O3/c1-13-11-28(12-21(23,24)25)20(31)18-17(10-26-29(13)18)19(30)27-8-6-16(7-9-27)32-15-4-2-14(22)3-5-15/h2-5,10-11,16H,6-9,12H2,1H3.
What are the key properties of 3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-5-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-one?
3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-5-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 468.86 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-5-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 155351811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).