pyridin-4-ylmethyl-[1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]diazene

C18H12F3N7O — CID 91895683

IUPACpyridin-4-ylmethyl-[1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]diazene
SMILESFC(F)(F)Oc1cccc(-n2ncc3c(/N=N/Cc4ccncc4)ncnc32)c1
InChIInChI=1S/C18H12F3N7O/c19-18(20,21)29-14-3-1-2-13(8-14)28-17-15(10-26-28)16(23-11-24-17)27-25-9-12-4-6-22-7-5-12/h1-8,10-11H,9H2/b27-25+
InChIKeyPSUMBGPAZYSXSK-IMVLJIQESA-N
MW399.34 g/mol
LogP4.39
Rot. Bonds5

About pyridin-4-ylmethyl-[1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]diazene

pyridin-4-ylmethyl-[1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]diazene (PubChem CID 91895683) has the molecular formula C18H12F3N7O and a molecular weight of 399.34 g/mol. Its IUPAC name is pyridin-4-ylmethyl-[1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]diazene.

Molecular Properties

Compound Namepyridin-4-ylmethyl-[1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]diazene
PubChem CID91895683
Molecular FormulaC18H12F3N7O
Molecular Weight399.34 g/mol
Exact Mass399.11
IUPAC Namepyridin-4-ylmethyl-[1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]diazene
SMILESFC(F)(F)Oc1cccc(-n2ncc3c(/N=N/Cc4ccncc4)ncnc32)c1
InChIInChI=1S/C18H12F3N7O/c19-18(20,21)29-14-3-1-2-13(8-14)28-17-15(10-26-28)16(23-11-24-17)27-25-9-12-4-6-22-7-5-12/h1-8,10-11H,9H2/b27-25+
InChIKeyPSUMBGPAZYSXSK-IMVLJIQESA-N
XLogP4.39
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

6-(4-Methoxyphenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 5329457
6-(4-Methoxyphenyl)-3-(pyridin-3-yl)pyrazolo[1,5-a]pyrimidine
CID 5329458
Pyrazolopyridazine 1
CID 6539361
Pyrazolo[1,5-b]pyridazine deriv. 33
CID 6539375
Pyrazolo[1,5-b]pyridazine deriv. 43
CID 6539385
Sgc-clk-1
CID 6539389
N-(3-methoxyphenyl)-1-methyl-6-morpholino-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16456450
N-(3-methoxyphenyl)-1-methyl-6-(4-methylpiperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16456451
7-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646630
N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methoxyphenyl)pyrazolo[3,4-b]pyridin-6-amine
CID 71452170
US11518761, Example 54
CID 156009949
1-[4-(Methylamino)cyclohexyl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine
CID 156012832

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl-[1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]diazene?
The IUPAC name of pyridin-4-ylmethyl-[1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]diazene (CID 91895683) is pyridin-4-ylmethyl-[1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]diazene.
What is the SMILES notation for pyridin-4-ylmethyl-[1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]diazene?
The canonical SMILES for pyridin-4-ylmethyl-[1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]diazene is FC(F)(F)Oc1cccc(-n2ncc3c(/N=N/Cc4ccncc4)ncnc32)c1.
What is the InChIKey of pyridin-4-ylmethyl-[1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]diazene?
The InChIKey is PSUMBGPAZYSXSK-IMVLJIQESA-N. The full InChI is InChI=1S/C18H12F3N7O/c19-18(20,21)29-14-3-1-2-13(8-14)28-17-15(10-26-28)16(23-11-24-17)27-25-9-12-4-6-22-7-5-12/h1-8,10-11H,9H2/b27-25+.
What are the key properties of pyridin-4-ylmethyl-[1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]diazene?
pyridin-4-ylmethyl-[1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]diazene has a molecular weight of 399.34 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl-[1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]diazene is sourced from PubChem (CID 91895683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).