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

C19H15F3N6O2 — CID 19916189

IUPAC13-cyclopropyl-4-(1,3-dimethylpyrazol-4-yl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
SMILESCc1nn(C)cc1-c1cc(C(=O)O)n2nc3nc(C(F)(F)F)cc(C4CC4)c3c2n1
InChIInChI=1S/C19H15F3N6O2/c1-8-11(7-27(2)25-8)12-6-13(18(29)30)28-17(23-12)15-10(9-3-4-9)5-14(19(20,21)22)24-16(15)26-28/h5-7,9H,3-4H2,1-2H3,(H,29,30)
InChIKeyCLCPAMUTJOIAGW-UHFFFAOYSA-N
MW416.36 g/mol
LogP3.58
Rot. Bonds3

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

13-cyclopropyl-4-(1,3-dimethylpyrazol-4-yl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid (PubChem CID 19916189) has the molecular formula C19H15F3N6O2 and a molecular weight of 416.36 g/mol. Its IUPAC name is 13-cyclopropyl-4-(1,3-dimethylpyrazol-4-yl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid.

Molecular Properties

Compound Name13-cyclopropyl-4-(1,3-dimethylpyrazol-4-yl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
PubChem CID19916189
Molecular FormulaC19H15F3N6O2
Molecular Weight416.36 g/mol
Exact Mass416.12
IUPAC Name13-cyclopropyl-4-(1,3-dimethylpyrazol-4-yl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
SMILESCc1nn(C)cc1-c1cc(C(=O)O)n2nc3nc(C(F)(F)F)cc(C4CC4)c3c2n1
InChIInChI=1S/C19H15F3N6O2/c1-8-11(7-27(2)25-8)12-6-13(18(29)30)28-17(23-12)15-10(9-3-4-9)5-14(19(20,21)22)24-16(15)26-28/h5-7,9H,3-4H2,1-2H3,(H,29,30)
InChIKeyCLCPAMUTJOIAGW-UHFFFAOYSA-N
XLogP3.58
TPSA98.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 13-cyclopropyl-4-(1,3-dimethylpyrazol-4-yl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?
The IUPAC name of 13-cyclopropyl-4-(1,3-dimethylpyrazol-4-yl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid (CID 19916189) is 13-cyclopropyl-4-(1,3-dimethylpyrazol-4-yl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid.
What is the SMILES notation for 13-cyclopropyl-4-(1,3-dimethylpyrazol-4-yl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?
The canonical SMILES for 13-cyclopropyl-4-(1,3-dimethylpyrazol-4-yl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid is Cc1nn(C)cc1-c1cc(C(=O)O)n2nc3nc(C(F)(F)F)cc(C4CC4)c3c2n1.
What is the InChIKey of 13-cyclopropyl-4-(1,3-dimethylpyrazol-4-yl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?
The InChIKey is CLCPAMUTJOIAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O2/c1-8-11(7-27(2)25-8)12-6-13(18(29)30)28-17(23-12)15-10(9-3-4-9)5-14(19(20,21)22)24-16(15)26-28/h5-7,9H,3-4H2,1-2H3,(H,29,30).
What are the key properties of 13-cyclopropyl-4-(1,3-dimethylpyrazol-4-yl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?
13-cyclopropyl-4-(1,3-dimethylpyrazol-4-yl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid has a molecular weight of 416.36 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclopropyl-4-(1,3-dimethylpyrazol-4-yl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid is sourced from PubChem (CID 19916189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).