N-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide

C22H18Cl3N5O2 — CID 135402976

IUPACN-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(NC(C)=O)cc3)[nH]c(=O)c12
InChIInChI=1S/C22H18Cl3N5O2/c1-3-17-19-21(30(29-17)20-15(24)9-13(23)10-16(20)25)27-18(28-22(19)32)8-12-4-6-14(7-5-12)26-11(2)31/h4-7,9-10H,3,8H2,1-2H3,(H,26,31)(H,27,28,32)
InChIKeyNSGQRIPFMLCLFH-UHFFFAOYSA-N
MW490.78 g/mol
LogP5.18
Rot. Bonds5

About N-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide

N-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide (PubChem CID 135402976) has the molecular formula C22H18Cl3N5O2 and a molecular weight of 490.78 g/mol. Its IUPAC name is N-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide
PubChem CID135402976
Molecular FormulaC22H18Cl3N5O2
Molecular Weight490.78 g/mol
Exact Mass489.05
IUPAC NameN-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(NC(C)=O)cc3)[nH]c(=O)c12
InChIInChI=1S/C22H18Cl3N5O2/c1-3-17-19-21(30(29-17)20-15(24)9-13(23)10-16(20)25)27-18(28-22(19)32)8-12-4-6-14(7-5-12)26-11(2)31/h4-7,9-10H,3,8H2,1-2H3,(H,26,31)(H,27,28,32)
InChIKeyNSGQRIPFMLCLFH-UHFFFAOYSA-N
XLogP5.18
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.78
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide (CID 135402976) is N-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide is CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(NC(C)=O)cc3)[nH]c(=O)c12.
What is the InChIKey of N-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide?
The InChIKey is NSGQRIPFMLCLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3N5O2/c1-3-17-19-21(30(29-17)20-15(24)9-13(23)10-16(20)25)27-18(28-22(19)32)8-12-4-6-14(7-5-12)26-11(2)31/h4-7,9-10H,3,8H2,1-2H3,(H,26,31)(H,27,28,32).
What are the key properties of N-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide?
N-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide has a molecular weight of 490.78 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 135402976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).