methyl 13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate

C22H17F3N4O2 — CID 19916124

IUPACmethyl 13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12
InChIInChI=1S/C22H17F3N4O2/c1-11-3-5-13(6-4-11)15-10-16(21(30)31-2)29-20(26-15)18-14(12-7-8-12)9-17(22(23,24)25)27-19(18)28-29/h3-6,9-10,12H,7-8H2,1-2H3
InChIKeyYGLCBCJWUMCCEL-UHFFFAOYSA-N
MW426.40 g/mol
LogP4.94
Rot. Bonds3

About methyl 13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate

methyl 13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate (PubChem CID 19916124) has the molecular formula C22H17F3N4O2 and a molecular weight of 426.40 g/mol. Its IUPAC name is methyl 13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate.

Molecular Properties

Compound Namemethyl 13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
PubChem CID19916124
Molecular FormulaC22H17F3N4O2
Molecular Weight426.40 g/mol
Exact Mass426.13
IUPAC Namemethyl 13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12
InChIInChI=1S/C22H17F3N4O2/c1-11-3-5-13(6-4-11)15-10-16(21(30)31-2)29-20(26-15)18-14(12-7-8-12)9-17(22(23,24)25)27-19(18)28-29/h3-6,9-10,12H,7-8H2,1-2H3
InChIKeyYGLCBCJWUMCCEL-UHFFFAOYSA-N
XLogP4.94
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate with MolForge

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Related Compounds

Methyl 7-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 771929
1-(4-Fluorophenyl)-3-isopropyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 25247546
Methyl 2-[5-cyano-6-(4-ethylphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-4-yl]benzoate
CID 156207589
Ethyl 7-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 777816
methyl 3,6-dimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylate
CID 17025734
6-Ethyl-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 146036004
Methyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 753813
Ethyl 3-methyl-6-phenyl-1-pyridin-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 5114916
1-(Pyridin-4-ylmethyl)-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600251
Methyl 5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 772558
Methyl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 744106
1,4-Dimethyl 2-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-A]pyrimidine-2-amido]benzene-1,4-dicarboxylate
CID 3531068

Frequently Asked Questions

What is the IUPAC name of methyl 13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate?
The IUPAC name of methyl 13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate (CID 19916124) is methyl 13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate.
What is the SMILES notation for methyl 13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate?
The canonical SMILES for methyl 13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate is COC(=O)c1cc(-c2ccc(C)cc2)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12.
What is the InChIKey of methyl 13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate?
The InChIKey is YGLCBCJWUMCCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2/c1-11-3-5-13(6-4-11)15-10-16(21(30)31-2)29-20(26-15)18-14(12-7-8-12)9-17(22(23,24)25)27-19(18)28-29/h3-6,9-10,12H,7-8H2,1-2H3.
What are the key properties of methyl 13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate?
methyl 13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate has a molecular weight of 426.40 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate is sourced from PubChem (CID 19916124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).