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

C20H20F3N5O2S — CID 67308306

IUPAC10-(2-methylpyrazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESCn1nccc1C1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3N5O2S/c1-27-18(6-7-25-27)12-8-14-10-17-16(11-24-26-17)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,24,26)
InChIKeyVUSFHANERADPLI-UHFFFAOYSA-N
MW451.47 g/mol
LogP3.40
Rot. Bonds3

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

10-(2-methylpyrazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (PubChem CID 67308306) has the molecular formula C20H20F3N5O2S and a molecular weight of 451.47 g/mol. Its IUPAC name is 10-(2-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-(2-methylpyrazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
PubChem CID67308306
Molecular FormulaC20H20F3N5O2S
Molecular Weight451.47 g/mol
Exact Mass451.13
IUPAC Name10-(2-methylpyrazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESCn1nccc1C1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3N5O2S/c1-27-18(6-7-25-27)12-8-14-10-17-16(11-24-26-17)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,24,26)
InChIKeyVUSFHANERADPLI-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-(2-methylpyrazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-(2-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-(2-methylpyrazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (CID 67308306) is 10-(2-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-(2-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-(2-methylpyrazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is Cn1nccc1C1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 10-(2-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 VUSFHANERADPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2S/c1-27-18(6-7-25-27)12-8-14-10-17-16(11-24-26-17)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,24,26).
What are the key properties of 10-(2-methylpyrazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
10-(2-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-(2-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 67308306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).