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

C21H19F3N6O2 — CID 19916122

IUPACmethyl 13-cyclopropyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
SMILESCOC(=O)c1cc(-c2c(C)nn(C)c2C)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12
InChIInChI=1S/C21H19F3N6O2/c1-9-16(10(2)29(3)27-9)13-8-14(20(31)32-4)30-19(25-13)17-12(11-5-6-11)7-15(21(22,23)24)26-18(17)28-30/h7-8,11H,5-6H2,1-4H3
InChIKeyGNHUVZUKAQJOMW-UHFFFAOYSA-N
MW444.42 g/mol
LogP3.98
Rot. Bonds3

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

methyl 13-cyclopropyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate (PubChem CID 19916122) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is methyl 13-cyclopropyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-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-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
PubChem CID19916122
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Namemethyl 13-cyclopropyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
SMILESCOC(=O)c1cc(-c2c(C)nn(C)c2C)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12
InChIInChI=1S/C21H19F3N6O2/c1-9-16(10(2)29(3)27-9)13-8-14(20(31)32-4)30-19(25-13)17-12(11-5-6-11)7-15(21(22,23)24)26-18(17)28-30/h7-8,11H,5-6H2,1-4H3
InChIKeyGNHUVZUKAQJOMW-UHFFFAOYSA-N
XLogP3.98
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 13-cyclopropyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate 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 methyl 13-cyclopropyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-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-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate (CID 19916122) is methyl 13-cyclopropyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-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-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-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-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate is COC(=O)c1cc(-c2c(C)nn(C)c2C)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12.
What is the InChIKey of methyl 13-cyclopropyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate?
The InChIKey is GNHUVZUKAQJOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-9-16(10(2)29(3)27-9)13-8-14(20(31)32-4)30-19(25-13)17-12(11-5-6-11)7-15(21(22,23)24)26-18(17)28-30/h7-8,11H,5-6H2,1-4H3.
What are the key properties of methyl 13-cyclopropyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate?
methyl 13-cyclopropyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-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 444.42 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-cyclopropyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-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 19916122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).