10-(1-methylpyrazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

C20H20F3N5O2S — CID 67309092

IUPAC10-(1-methylpyrazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESCn1ccc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C20H20F3N5O2S/c1-27-7-6-17(26-27)12-8-14-10-18-16(11-24-25-18)19(9-12)28(14)31(29,30)15-4-2-13(3-5-15)20(21,22)23/h2-7,11-12,14,19H,8-10H2,1H3,(H,24,25)
InChIKeyRAEZQPOUPDJJRK-UHFFFAOYSA-N
MW451.47 g/mol
LogP3.40
Rot. Bonds3

About 10-(1-methylpyrazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

10-(1-methylpyrazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (PubChem CID 67309092) has the molecular formula C20H20F3N5O2S and a molecular weight of 451.47 g/mol. Its IUPAC name is 10-(1-methylpyrazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.

Molecular Properties

Compound Name10-(1-methylpyrazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
PubChem CID67309092
Molecular FormulaC20H20F3N5O2S
Molecular Weight451.47 g/mol
Exact Mass451.13
IUPAC Name10-(1-methylpyrazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESCn1ccc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C20H20F3N5O2S/c1-27-7-6-17(26-27)12-8-14-10-18-16(11-24-25-18)19(9-12)28(14)31(29,30)15-4-2-13(3-5-15)20(21,22)23/h2-7,11-12,14,19H,8-10H2,1H3,(H,24,25)
InChIKeyRAEZQPOUPDJJRK-UHFFFAOYSA-N
XLogP3.40
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-(1-methylpyrazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(1-methylpyrazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The IUPAC name of 10-(1-methylpyrazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (CID 67309092) is 10-(1-methylpyrazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.
What is the SMILES notation for 10-(1-methylpyrazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The canonical SMILES for 10-(1-methylpyrazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is Cn1ccc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 10-(1-methylpyrazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The InChIKey is RAEZQPOUPDJJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2S/c1-27-7-6-17(26-27)12-8-14-10-18-16(11-24-25-18)19(9-12)28(14)31(29,30)15-4-2-13(3-5-15)20(21,22)23/h2-7,11-12,14,19H,8-10H2,1H3,(H,24,25).
What are the key properties of 10-(1-methylpyrazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
10-(1-methylpyrazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene has a molecular weight of 451.47 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1-methylpyrazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is sourced from PubChem (CID 67309092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).