5-[2-chloro-3-(trifluoromethyl)phenyl]-7-methyl-10-(1H-pyrazol-5-yl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene

C17H12ClF3N8 — CID 123369991

IUPAC5-[2-chloro-3-(trifluoromethyl)phenyl]-7-methyl-10-(1H-pyrazol-5-yl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
SMILESCC1Cn2c(-c3ccn[nH]3)nnc2-c2nnc(-c3cccc(C(F)(F)F)c3Cl)n21
InChIInChI=1S/C17H12ClF3N8/c1-8-7-28-14(11-5-6-22-23-11)25-26-15(28)16-27-24-13(29(8)16)9-3-2-4-10(12(9)18)17(19,20)21/h2-6,8H,7H2,1H3,(H,22,23)
InChIKeySPSUZMVNWVFTSS-UHFFFAOYSA-N
MW420.79 g/mol
LogP3.84
Rot. Bonds2

About 5-[2-chloro-3-(trifluoromethyl)phenyl]-7-methyl-10-(1H-pyrazol-5-yl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene

5-[2-chloro-3-(trifluoromethyl)phenyl]-7-methyl-10-(1H-pyrazol-5-yl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene (PubChem CID 123369991) has the molecular formula C17H12ClF3N8 and a molecular weight of 420.79 g/mol. Its IUPAC name is 5-[2-chloro-3-(trifluoromethyl)phenyl]-7-methyl-10-(1H-pyrazol-5-yl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene.

Molecular Properties

Compound Name5-[2-chloro-3-(trifluoromethyl)phenyl]-7-methyl-10-(1H-pyrazol-5-yl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
PubChem CID123369991
Molecular FormulaC17H12ClF3N8
Molecular Weight420.79 g/mol
Exact Mass420.08
IUPAC Name5-[2-chloro-3-(trifluoromethyl)phenyl]-7-methyl-10-(1H-pyrazol-5-yl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
SMILESCC1Cn2c(-c3ccn[nH]3)nnc2-c2nnc(-c3cccc(C(F)(F)F)c3Cl)n21
InChIInChI=1S/C17H12ClF3N8/c1-8-7-28-14(11-5-6-22-23-11)25-26-15(28)16-27-24-13(29(8)16)9-3-2-4-10(12(9)18)17(19,20)21/h2-6,8H,7H2,1H3,(H,22,23)
InChIKeySPSUZMVNWVFTSS-UHFFFAOYSA-N
XLogP3.84
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.79
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-(trifluoromethyl)phenyl]-7-methyl-10-(1H-pyrazol-5-yl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The IUPAC name of 5-[2-chloro-3-(trifluoromethyl)phenyl]-7-methyl-10-(1H-pyrazol-5-yl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene (CID 123369991) is 5-[2-chloro-3-(trifluoromethyl)phenyl]-7-methyl-10-(1H-pyrazol-5-yl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene.
What is the SMILES notation for 5-[2-chloro-3-(trifluoromethyl)phenyl]-7-methyl-10-(1H-pyrazol-5-yl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The canonical SMILES for 5-[2-chloro-3-(trifluoromethyl)phenyl]-7-methyl-10-(1H-pyrazol-5-yl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene is CC1Cn2c(-c3ccn[nH]3)nnc2-c2nnc(-c3cccc(C(F)(F)F)c3Cl)n21.
What is the InChIKey of 5-[2-chloro-3-(trifluoromethyl)phenyl]-7-methyl-10-(1H-pyrazol-5-yl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The InChIKey is SPSUZMVNWVFTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N8/c1-8-7-28-14(11-5-6-22-23-11)25-26-15(28)16-27-24-13(29(8)16)9-3-2-4-10(12(9)18)17(19,20)21/h2-6,8H,7H2,1H3,(H,22,23).
What are the key properties of 5-[2-chloro-3-(trifluoromethyl)phenyl]-7-methyl-10-(1H-pyrazol-5-yl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
5-[2-chloro-3-(trifluoromethyl)phenyl]-7-methyl-10-(1H-pyrazol-5-yl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene has a molecular weight of 420.79 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-3-(trifluoromethyl)phenyl]-7-methyl-10-(1H-pyrazol-5-yl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene is sourced from PubChem (CID 123369991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).