11-(1,5-dimethylpyrazol-4-yl)-4-(2-ethylpyrazol-3-yl)-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

C21H16F3N9S — CID 19617045

IUPAC11-(1,5-dimethylpyrazol-4-yl)-4-(2-ethylpyrazol-3-yl)-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
SMILESCCn1nccc1-c1nc2c3sc4nc(C(F)(F)F)cc(-c5cnn(C)c5C)c4c3ncn2n1
InChIInChI=1S/C21H16F3N9S/c1-4-32-13(5-6-26-32)18-29-19-17-16(25-9-33(19)30-18)15-11(12-8-27-31(3)10(12)2)7-14(21(22,23)24)28-20(15)34-17/h5-9H,4H2,1-3H3
InChIKeyDYAVIHXTFUYGRF-UHFFFAOYSA-N
MW483.48 g/mol
LogP4.50
Rot. Bonds3

About 11-(1,5-dimethylpyrazol-4-yl)-4-(2-ethylpyrazol-3-yl)-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

11-(1,5-dimethylpyrazol-4-yl)-4-(2-ethylpyrazol-3-yl)-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (PubChem CID 19617045) has the molecular formula C21H16F3N9S and a molecular weight of 483.48 g/mol. Its IUPAC name is 11-(1,5-dimethylpyrazol-4-yl)-4-(2-ethylpyrazol-3-yl)-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.

Molecular Properties

Compound Name11-(1,5-dimethylpyrazol-4-yl)-4-(2-ethylpyrazol-3-yl)-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
PubChem CID19617045
Molecular FormulaC21H16F3N9S
Molecular Weight483.48 g/mol
Exact Mass483.12
IUPAC Name11-(1,5-dimethylpyrazol-4-yl)-4-(2-ethylpyrazol-3-yl)-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
SMILESCCn1nccc1-c1nc2c3sc4nc(C(F)(F)F)cc(-c5cnn(C)c5C)c4c3ncn2n1
InChIInChI=1S/C21H16F3N9S/c1-4-32-13(5-6-26-32)18-29-19-17-16(25-9-33(19)30-18)15-11(12-8-27-31(3)10(12)2)7-14(21(22,23)24)28-20(15)34-17/h5-9H,4H2,1-3H3
InChIKeyDYAVIHXTFUYGRF-UHFFFAOYSA-N
XLogP4.50
TPSA91.61 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 11-(1,5-dimethylpyrazol-4-yl)-4-(2-ethylpyrazol-3-yl)-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(1,5-dimethylpyrazol-4-yl)-4-(2-ethylpyrazol-3-yl)-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The IUPAC name of 11-(1,5-dimethylpyrazol-4-yl)-4-(2-ethylpyrazol-3-yl)-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (CID 19617045) is 11-(1,5-dimethylpyrazol-4-yl)-4-(2-ethylpyrazol-3-yl)-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.
What is the SMILES notation for 11-(1,5-dimethylpyrazol-4-yl)-4-(2-ethylpyrazol-3-yl)-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The canonical SMILES for 11-(1,5-dimethylpyrazol-4-yl)-4-(2-ethylpyrazol-3-yl)-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is CCn1nccc1-c1nc2c3sc4nc(C(F)(F)F)cc(-c5cnn(C)c5C)c4c3ncn2n1.
What is the InChIKey of 11-(1,5-dimethylpyrazol-4-yl)-4-(2-ethylpyrazol-3-yl)-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The InChIKey is DYAVIHXTFUYGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N9S/c1-4-32-13(5-6-26-32)18-29-19-17-16(25-9-33(19)30-18)15-11(12-8-27-31(3)10(12)2)7-14(21(22,23)24)28-20(15)34-17/h5-9H,4H2,1-3H3.
What are the key properties of 11-(1,5-dimethylpyrazol-4-yl)-4-(2-ethylpyrazol-3-yl)-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
11-(1,5-dimethylpyrazol-4-yl)-4-(2-ethylpyrazol-3-yl)-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene has a molecular weight of 483.48 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1,5-dimethylpyrazol-4-yl)-4-(2-ethylpyrazol-3-yl)-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is sourced from PubChem (CID 19617045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).