4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-13-(difluoromethyl)-11-methyl-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

C17H9ClF5N7S — CID 19590286

IUPAC4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-13-(difluoromethyl)-11-methyl-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
SMILESCc1cc(C(F)F)nc2sc3c(ncn4nc(-c5nn(C)c(C(F)(F)F)c5Cl)nc34)c12
InChIInChI=1S/C17H9ClF5N7S/c1-5-3-6(13(19)20)25-16-7(5)9-11(31-16)15-26-14(28-30(15)4-24-9)10-8(18)12(17(21,22)23)29(2)27-10/h3-4,13H,1-2H3
InChIKeyMYTZJKZCUCFBPZ-UHFFFAOYSA-N
MW473.82 g/mol
LogP5.21
Rot. Bonds2

About 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-13-(difluoromethyl)-11-methyl-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-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-13-(difluoromethyl)-11-methyl-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 19590286) has the molecular formula C17H9ClF5N7S and a molecular weight of 473.82 g/mol. Its IUPAC name is 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-13-(difluoromethyl)-11-methyl-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-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-13-(difluoromethyl)-11-methyl-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 CID19590286
Molecular FormulaC17H9ClF5N7S
Molecular Weight473.82 g/mol
Exact Mass473.02
IUPAC Name4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-13-(difluoromethyl)-11-methyl-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
SMILESCc1cc(C(F)F)nc2sc3c(ncn4nc(-c5nn(C)c(C(F)(F)F)c5Cl)nc34)c12
InChIInChI=1S/C17H9ClF5N7S/c1-5-3-6(13(19)20)25-16-7(5)9-11(31-16)15-26-14(28-30(15)4-24-9)10-8(18)12(17(21,22)23)29(2)27-10/h3-4,13H,1-2H3
InChIKeyMYTZJKZCUCFBPZ-UHFFFAOYSA-N
XLogP5.21
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.82
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-13-(difluoromethyl)-11-methyl-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-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-13-(difluoromethyl)-11-methyl-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-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-13-(difluoromethyl)-11-methyl-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 19590286) is 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-13-(difluoromethyl)-11-methyl-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-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-13-(difluoromethyl)-11-methyl-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-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-13-(difluoromethyl)-11-methyl-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 Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5nn(C)c(C(F)(F)F)c5Cl)nc34)c12.
What is the InChIKey of 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-13-(difluoromethyl)-11-methyl-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 MYTZJKZCUCFBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF5N7S/c1-5-3-6(13(19)20)25-16-7(5)9-11(31-16)15-26-14(28-30(15)4-24-9)10-8(18)12(17(21,22)23)29(2)27-10/h3-4,13H,1-2H3.
What are the key properties of 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-13-(difluoromethyl)-11-methyl-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-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-13-(difluoromethyl)-11-methyl-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 473.82 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-13-(difluoromethyl)-11-methyl-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 19590286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).