[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]carbamic acid

C15H7Cl2F6N5O2S — CID 90344418

IUPAC[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]carbamic acid
SMILESCSc1nc(C(F)(F)F)nc2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c(NC(=O)O)c12
InChIInChI=1S/C15H7Cl2F6N5O2S/c1-31-11-7-9(24-12(26-11)15(21,22)23)27-28(10(7)25-13(29)30)8-5(16)2-4(3-6(8)17)14(18,19)20/h2-3,25H,1H3,(H,29,30)
InChIKeyMWVHNTRBLUNESK-UHFFFAOYSA-N
MW506.22 g/mol
LogP5.97
Rot. Bonds3

About [2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]carbamic acid

[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]carbamic acid (PubChem CID 90344418) has the molecular formula C15H7Cl2F6N5O2S and a molecular weight of 506.22 g/mol. Its IUPAC name is [2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]carbamic acid
PubChem CID90344418
Molecular FormulaC15H7Cl2F6N5O2S
Molecular Weight506.22 g/mol
Exact Mass504.96
IUPAC Name[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]carbamic acid
SMILESCSc1nc(C(F)(F)F)nc2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c(NC(=O)O)c12
InChIInChI=1S/C15H7Cl2F6N5O2S/c1-31-11-7-9(24-12(26-11)15(21,22)23)27-28(10(7)25-13(29)30)8-5(16)2-4(3-6(8)17)14(18,19)20/h2-3,25H,1H3,(H,29,30)
InChIKeyMWVHNTRBLUNESK-UHFFFAOYSA-N
XLogP5.97
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.22
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]carbamic acid?
The IUPAC name of [2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]carbamic acid (CID 90344418) is [2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]carbamic acid.
What is the SMILES notation for [2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]carbamic acid?
The canonical SMILES for [2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]carbamic acid is CSc1nc(C(F)(F)F)nc2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c(NC(=O)O)c12.
What is the InChIKey of [2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]carbamic acid?
The InChIKey is MWVHNTRBLUNESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl2F6N5O2S/c1-31-11-7-9(24-12(26-11)15(21,22)23)27-28(10(7)25-13(29)30)8-5(16)2-4(3-6(8)17)14(18,19)20/h2-3,25H,1H3,(H,29,30).
What are the key properties of [2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]carbamic acid?
[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]carbamic acid has a molecular weight of 506.22 g/mol, XLogP of 5.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]carbamic acid is sourced from PubChem (CID 90344418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).