1-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]-8-ethyl-7-methyl-3-propylpurine-2,6-dione

C22H22ClF3N6O2 — CID 25061853

IUPAC1-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]-8-ethyl-7-methyl-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)n(Cc2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c(=O)c2c1nc(CC)n2C
InChIInChI=1S/C22H22ClF3N6O2/c1-4-10-30-19-17(29(3)16(5-2)28-19)20(33)31(21(30)34)12-13-11-27-32(18(13)22(24,25)26)15-8-6-14(23)7-9-15/h6-9,11H,4-5,10,12H2,1-3H3
InChIKeyHZJFGQCPOYTSOX-UHFFFAOYSA-N
MW494.91 g/mol
LogP3.78
Rot. Bonds6

About 1-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]-8-ethyl-7-methyl-3-propylpurine-2,6-dione

1-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]-8-ethyl-7-methyl-3-propylpurine-2,6-dione (PubChem CID 25061853) has the molecular formula C22H22ClF3N6O2 and a molecular weight of 494.91 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]-8-ethyl-7-methyl-3-propylpurine-2,6-dione.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]-8-ethyl-7-methyl-3-propylpurine-2,6-dione
PubChem CID25061853
Molecular FormulaC22H22ClF3N6O2
Molecular Weight494.91 g/mol
Exact Mass494.14
IUPAC Name1-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]-8-ethyl-7-methyl-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)n(Cc2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c(=O)c2c1nc(CC)n2C
InChIInChI=1S/C22H22ClF3N6O2/c1-4-10-30-19-17(29(3)16(5-2)28-19)20(33)31(21(30)34)12-13-11-27-32(18(13)22(24,25)26)15-8-6-14(23)7-9-15/h6-9,11H,4-5,10,12H2,1-3H3
InChIKeyHZJFGQCPOYTSOX-UHFFFAOYSA-N
XLogP3.78
TPSA79.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.91
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]-8-ethyl-7-methyl-3-propylpurine-2,6-dione?
The IUPAC name of 1-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]-8-ethyl-7-methyl-3-propylpurine-2,6-dione (CID 25061853) is 1-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]-8-ethyl-7-methyl-3-propylpurine-2,6-dione.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]-8-ethyl-7-methyl-3-propylpurine-2,6-dione?
The canonical SMILES for 1-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]-8-ethyl-7-methyl-3-propylpurine-2,6-dione is CCCn1c(=O)n(Cc2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c(=O)c2c1nc(CC)n2C.
What is the InChIKey of 1-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]-8-ethyl-7-methyl-3-propylpurine-2,6-dione?
The InChIKey is HZJFGQCPOYTSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N6O2/c1-4-10-30-19-17(29(3)16(5-2)28-19)20(33)31(21(30)34)12-13-11-27-32(18(13)22(24,25)26)15-8-6-14(23)7-9-15/h6-9,11H,4-5,10,12H2,1-3H3.
What are the key properties of 1-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]-8-ethyl-7-methyl-3-propylpurine-2,6-dione?
1-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]-8-ethyl-7-methyl-3-propylpurine-2,6-dione has a molecular weight of 494.91 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]-8-ethyl-7-methyl-3-propylpurine-2,6-dione is sourced from PubChem (CID 25061853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).