13-cyclopropyl-4-(2-ethylpyrazol-3-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 19916259

IUPAC13-cyclopropyl-4-(2-ethylpyrazol-3-yl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
SMILESCCn1nccc1-c1cc(C(=O)O)n2nc3nc(C(F)(F)F)cc(C4CC4)c3c2n1
InChIInChI=1S/C19H15F3N6O2/c1-2-27-12(5-6-23-27)11-8-13(18(29)30)28-17(24-11)15-10(9-3-4-9)7-14(19(20,21)22)25-16(15)26-28/h5-9H,2-4H2,1H3,(H,29,30)
InChIKeyPIKYOJWTJRCJNK-UHFFFAOYSA-N
MW416.36 g/mol
LogP3.76
Rot. Bonds4

About 13-cyclopropyl-4-(2-ethylpyrazol-3-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-(2-ethylpyrazol-3-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 19916259) has the molecular formula C19H15F3N6O2 and a molecular weight of 416.36 g/mol. Its IUPAC name is 13-cyclopropyl-4-(2-ethylpyrazol-3-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-(2-ethylpyrazol-3-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 CID19916259
Molecular FormulaC19H15F3N6O2
Molecular Weight416.36 g/mol
Exact Mass416.12
IUPAC Name13-cyclopropyl-4-(2-ethylpyrazol-3-yl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
SMILESCCn1nccc1-c1cc(C(=O)O)n2nc3nc(C(F)(F)F)cc(C4CC4)c3c2n1
InChIInChI=1S/C19H15F3N6O2/c1-2-27-12(5-6-23-27)11-8-13(18(29)30)28-17(24-11)15-10(9-3-4-9)7-14(19(20,21)22)25-16(15)26-28/h5-9H,2-4H2,1H3,(H,29,30)
InChIKeyPIKYOJWTJRCJNK-UHFFFAOYSA-N
XLogP3.76
TPSA98.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 13-cyclopropyl-4-(2-ethylpyrazol-3-yl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-cyclopropyl-4-(2-ethylpyrazol-3-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-(2-ethylpyrazol-3-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 19916259) is 13-cyclopropyl-4-(2-ethylpyrazol-3-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-(2-ethylpyrazol-3-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-(2-ethylpyrazol-3-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 CCn1nccc1-c1cc(C(=O)O)n2nc3nc(C(F)(F)F)cc(C4CC4)c3c2n1.
What is the InChIKey of 13-cyclopropyl-4-(2-ethylpyrazol-3-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 PIKYOJWTJRCJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O2/c1-2-27-12(5-6-23-27)11-8-13(18(29)30)28-17(24-11)15-10(9-3-4-9)7-14(19(20,21)22)25-16(15)26-28/h5-9H,2-4H2,1H3,(H,29,30).
What are the key properties of 13-cyclopropyl-4-(2-ethylpyrazol-3-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-(2-ethylpyrazol-3-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 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclopropyl-4-(2-ethylpyrazol-3-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 19916259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).