5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)pyrazin-2-one

C21H21ClF5N5O2 — CID 24900385

IUPAC5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)pyrazin-2-one
SMILESCNCCCOc1cc(F)c(-c2c(Cl)nc(-n3cccn3)c(=O)n2CC(C)C(F)(F)F)c(F)c1
InChIInChI=1S/C21H21ClF5N5O2/c1-12(21(25,26)27)11-31-17(18(22)30-19(20(31)33)32-7-3-6-29-32)16-14(23)9-13(10-15(16)24)34-8-4-5-28-2/h3,6-7,9-10,12,28H,4-5,8,11H2,1-2H3
InChIKeyAKWNEMNGAPLGHW-UHFFFAOYSA-N
MW505.88 g/mol
LogP4.21
Rot. Bonds9

About 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)pyrazin-2-one

5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)pyrazin-2-one (PubChem CID 24900385) has the molecular formula C21H21ClF5N5O2 and a molecular weight of 505.88 g/mol. Its IUPAC name is 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)pyrazin-2-one.

Molecular Properties

Compound Name5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)pyrazin-2-one
PubChem CID24900385
Molecular FormulaC21H21ClF5N5O2
Molecular Weight505.88 g/mol
Exact Mass505.13
IUPAC Name5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)pyrazin-2-one
SMILESCNCCCOc1cc(F)c(-c2c(Cl)nc(-n3cccn3)c(=O)n2CC(C)C(F)(F)F)c(F)c1
InChIInChI=1S/C21H21ClF5N5O2/c1-12(21(25,26)27)11-31-17(18(22)30-19(20(31)33)32-7-3-6-29-32)16-14(23)9-13(10-15(16)24)34-8-4-5-28-2/h3,6-7,9-10,12,28H,4-5,8,11H2,1-2H3
InChIKeyAKWNEMNGAPLGHW-UHFFFAOYSA-N
XLogP4.21
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.88
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)pyrazin-2-one?
The IUPAC name of 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)pyrazin-2-one (CID 24900385) is 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)pyrazin-2-one.
What is the SMILES notation for 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)pyrazin-2-one?
The canonical SMILES for 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)pyrazin-2-one is CNCCCOc1cc(F)c(-c2c(Cl)nc(-n3cccn3)c(=O)n2CC(C)C(F)(F)F)c(F)c1.
What is the InChIKey of 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)pyrazin-2-one?
The InChIKey is AKWNEMNGAPLGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF5N5O2/c1-12(21(25,26)27)11-31-17(18(22)30-19(20(31)33)32-7-3-6-29-32)16-14(23)9-13(10-15(16)24)34-8-4-5-28-2/h3,6-7,9-10,12,28H,4-5,8,11H2,1-2H3.
What are the key properties of 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)pyrazin-2-one?
5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)pyrazin-2-one has a molecular weight of 505.88 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)pyrazin-2-one is sourced from PubChem (CID 24900385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).