4-[1-(4-chloropyrazol-1-yl)ethyl]-11-(1,5-dimethylpyrazol-4-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

C21H15ClF3N9S — CID 19614215

IUPAC4-[1-(4-chloropyrazol-1-yl)ethyl]-11-(1,5-dimethylpyrazol-4-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
SMILESCc1c(-c2cc(C(F)(F)F)nc3sc4c(ncn5nc(C(C)n6cc(Cl)cn6)nc45)c23)cnn1C
InChIInChI=1S/C21H15ClF3N9S/c1-9-13(6-27-32(9)3)12-4-14(21(23,24)25)29-20-15(12)16-17(35-20)19-30-18(31-34(19)8-26-16)10(2)33-7-11(22)5-28-33/h4-8,10H,1-3H3
InChIKeyLBLQFLDIPNDDJG-UHFFFAOYSA-N
MW517.93 g/mol
LogP5.07
Rot. Bonds3

About 4-[1-(4-chloropyrazol-1-yl)ethyl]-11-(1,5-dimethylpyrazol-4-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

4-[1-(4-chloropyrazol-1-yl)ethyl]-11-(1,5-dimethylpyrazol-4-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 19614215) has the molecular formula C21H15ClF3N9S and a molecular weight of 517.93 g/mol. Its IUPAC name is 4-[1-(4-chloropyrazol-1-yl)ethyl]-11-(1,5-dimethylpyrazol-4-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 Name4-[1-(4-chloropyrazol-1-yl)ethyl]-11-(1,5-dimethylpyrazol-4-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 CID19614215
Molecular FormulaC21H15ClF3N9S
Molecular Weight517.93 g/mol
Exact Mass517.08
IUPAC Name4-[1-(4-chloropyrazol-1-yl)ethyl]-11-(1,5-dimethylpyrazol-4-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
SMILESCc1c(-c2cc(C(F)(F)F)nc3sc4c(ncn5nc(C(C)n6cc(Cl)cn6)nc45)c23)cnn1C
InChIInChI=1S/C21H15ClF3N9S/c1-9-13(6-27-32(9)3)12-4-14(21(23,24)25)29-20-15(12)16-17(35-20)19-30-18(31-34(19)8-26-16)10(2)33-7-11(22)5-28-33/h4-8,10H,1-3H3
InChIKeyLBLQFLDIPNDDJG-UHFFFAOYSA-N
XLogP5.07
TPSA91.61 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.93
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[1-(4-chloropyrazol-1-yl)ethyl]-11-(1,5-dimethylpyrazol-4-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 4-[1-(4-chloropyrazol-1-yl)ethyl]-11-(1,5-dimethylpyrazol-4-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 4-[1-(4-chloropyrazol-1-yl)ethyl]-11-(1,5-dimethylpyrazol-4-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 19614215) is 4-[1-(4-chloropyrazol-1-yl)ethyl]-11-(1,5-dimethylpyrazol-4-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 4-[1-(4-chloropyrazol-1-yl)ethyl]-11-(1,5-dimethylpyrazol-4-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 4-[1-(4-chloropyrazol-1-yl)ethyl]-11-(1,5-dimethylpyrazol-4-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 Cc1c(-c2cc(C(F)(F)F)nc3sc4c(ncn5nc(C(C)n6cc(Cl)cn6)nc45)c23)cnn1C.
What is the InChIKey of 4-[1-(4-chloropyrazol-1-yl)ethyl]-11-(1,5-dimethylpyrazol-4-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 LBLQFLDIPNDDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N9S/c1-9-13(6-27-32(9)3)12-4-14(21(23,24)25)29-20-15(12)16-17(35-20)19-30-18(31-34(19)8-26-16)10(2)33-7-11(22)5-28-33/h4-8,10H,1-3H3.
What are the key properties of 4-[1-(4-chloropyrazol-1-yl)ethyl]-11-(1,5-dimethylpyrazol-4-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?
4-[1-(4-chloropyrazol-1-yl)ethyl]-11-(1,5-dimethylpyrazol-4-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 517.93 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chloropyrazol-1-yl)ethyl]-11-(1,5-dimethylpyrazol-4-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 19614215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).