6-[(3-aminophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C20H16Cl3N5O — CID 135402957

IUPAC6-[(3-aminophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3cccc(N)c3)[nH]c(=O)c12
InChIInChI=1S/C20H16Cl3N5O/c1-2-15-17-19(28(27-15)18-13(22)8-11(21)9-14(18)23)25-16(26-20(17)29)7-10-4-3-5-12(24)6-10/h3-6,8-9H,2,7,24H2,1H3,(H,25,26,29)
InChIKeySUEYMQKVBANZMC-UHFFFAOYSA-N
MW448.74 g/mol
LogP4.80
Rot. Bonds4

About 6-[(3-aminophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(3-aminophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402957) has the molecular formula C20H16Cl3N5O and a molecular weight of 448.74 g/mol. Its IUPAC name is 6-[(3-aminophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-aminophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402957
Molecular FormulaC20H16Cl3N5O
Molecular Weight448.74 g/mol
Exact Mass447.04
IUPAC Name6-[(3-aminophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3cccc(N)c3)[nH]c(=O)c12
InChIInChI=1S/C20H16Cl3N5O/c1-2-15-17-19(28(27-15)18-13(22)8-11(21)9-14(18)23)25-16(26-20(17)29)7-10-4-3-5-12(24)6-10/h3-6,8-9H,2,7,24H2,1H3,(H,25,26,29)
InChIKeySUEYMQKVBANZMC-UHFFFAOYSA-N
XLogP4.80
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.74
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-aminophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-aminophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402957) is 6-[(3-aminophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3-aminophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-aminophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3cccc(N)c3)[nH]c(=O)c12.
What is the InChIKey of 6-[(3-aminophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is SUEYMQKVBANZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3N5O/c1-2-15-17-19(28(27-15)18-13(22)8-11(21)9-14(18)23)25-16(26-20(17)29)7-10-4-3-5-12(24)6-10/h3-6,8-9H,2,7,24H2,1H3,(H,25,26,29).
What are the key properties of 6-[(3-aminophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(3-aminophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 448.74 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-aminophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).