3-amino-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one

C13H5Cl2F6N5O — CID 136629113

IUPAC3-amino-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESNc1c2c(=O)[nH]c(C(F)(F)F)nc2nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H5Cl2F6N5O/c14-4-1-3(12(16,17)18)2-5(15)7(4)26-8(22)6-9(25-26)23-11(13(19,20)21)24-10(6)27/h1-2H,22H2,(H,23,24,25,27)
InChIKeyLWHKGHNVXVBBNG-UHFFFAOYSA-N
MW432.11 g/mol
LogP4.04
Rot. Bonds1

About 3-amino-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one

3-amino-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 136629113) has the molecular formula C13H5Cl2F6N5O and a molecular weight of 432.11 g/mol. Its IUPAC name is 3-amino-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-amino-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID136629113
Molecular FormulaC13H5Cl2F6N5O
Molecular Weight432.11 g/mol
Exact Mass430.98
IUPAC Name3-amino-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESNc1c2c(=O)[nH]c(C(F)(F)F)nc2nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H5Cl2F6N5O/c14-4-1-3(12(16,17)18)2-5(15)7(4)26-8(22)6-9(25-26)23-11(13(19,20)21)24-10(6)27/h1-2H,22H2,(H,23,24,25,27)
InChIKeyLWHKGHNVXVBBNG-UHFFFAOYSA-N
XLogP4.04
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.11
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-amino-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one (CID 136629113) is 3-amino-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-amino-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-amino-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one is Nc1c2c(=O)[nH]c(C(F)(F)F)nc2nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-amino-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is LWHKGHNVXVBBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl2F6N5O/c14-4-1-3(12(16,17)18)2-5(15)7(4)26-8(22)6-9(25-26)23-11(13(19,20)21)24-10(6)27/h1-2H,22H2,(H,23,24,25,27).
What are the key properties of 3-amino-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one?
3-amino-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 432.11 g/mol, XLogP of 4.04, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136629113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).