6-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-2-methyl-3-(1-methylpyrazol-4-yl)-1H-pyridin-4-one

C21H21ClF3N3O — CID 169249892

IUPAC6-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-2-methyl-3-(1-methylpyrazol-4-yl)-1H-pyridin-4-one
SMILESCc1cc(C(C)(C)C(F)(F)F)c(Cl)cc1-c1cc(=O)c(-c2cnn(C)c2)c(C)[nH]1
InChIInChI=1S/C21H21ClF3N3O/c1-11-6-15(20(3,4)21(23,24)25)16(22)7-14(11)17-8-18(29)19(12(2)27-17)13-9-26-28(5)10-13/h6-10H,1-5H3,(H,27,29)
InChIKeyGJUGXYIUEYFSKI-UHFFFAOYSA-N
MW423.87 g/mol
LogP5.55
Rot. Bonds3

About 6-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-2-methyl-3-(1-methylpyrazol-4-yl)-1H-pyridin-4-one

6-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-2-methyl-3-(1-methylpyrazol-4-yl)-1H-pyridin-4-one (PubChem CID 169249892) has the molecular formula C21H21ClF3N3O and a molecular weight of 423.87 g/mol. Its IUPAC name is 6-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-2-methyl-3-(1-methylpyrazol-4-yl)-1H-pyridin-4-one.

Molecular Properties

Compound Name6-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-2-methyl-3-(1-methylpyrazol-4-yl)-1H-pyridin-4-one
PubChem CID169249892
Molecular FormulaC21H21ClF3N3O
Molecular Weight423.87 g/mol
Exact Mass423.13
IUPAC Name6-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-2-methyl-3-(1-methylpyrazol-4-yl)-1H-pyridin-4-one
SMILESCc1cc(C(C)(C)C(F)(F)F)c(Cl)cc1-c1cc(=O)c(-c2cnn(C)c2)c(C)[nH]1
InChIInChI=1S/C21H21ClF3N3O/c1-11-6-15(20(3,4)21(23,24)25)16(22)7-14(11)17-8-18(29)19(12(2)27-17)13-9-26-28(5)10-13/h6-10H,1-5H3,(H,27,29)
InChIKeyGJUGXYIUEYFSKI-UHFFFAOYSA-N
XLogP5.55
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.87
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-2-methyl-3-(1-methylpyrazol-4-yl)-1H-pyridin-4-one?
The IUPAC name of 6-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-2-methyl-3-(1-methylpyrazol-4-yl)-1H-pyridin-4-one (CID 169249892) is 6-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-2-methyl-3-(1-methylpyrazol-4-yl)-1H-pyridin-4-one.
What is the SMILES notation for 6-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-2-methyl-3-(1-methylpyrazol-4-yl)-1H-pyridin-4-one?
The canonical SMILES for 6-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-2-methyl-3-(1-methylpyrazol-4-yl)-1H-pyridin-4-one is Cc1cc(C(C)(C)C(F)(F)F)c(Cl)cc1-c1cc(=O)c(-c2cnn(C)c2)c(C)[nH]1.
What is the InChIKey of 6-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-2-methyl-3-(1-methylpyrazol-4-yl)-1H-pyridin-4-one?
The InChIKey is GJUGXYIUEYFSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O/c1-11-6-15(20(3,4)21(23,24)25)16(22)7-14(11)17-8-18(29)19(12(2)27-17)13-9-26-28(5)10-13/h6-10H,1-5H3,(H,27,29).
What are the key properties of 6-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-2-methyl-3-(1-methylpyrazol-4-yl)-1H-pyridin-4-one?
6-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-2-methyl-3-(1-methylpyrazol-4-yl)-1H-pyridin-4-one has a molecular weight of 423.87 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-2-methyl-3-(1-methylpyrazol-4-yl)-1H-pyridin-4-one is sourced from PubChem (CID 169249892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).