4-(4-bromo-1,5-dimethylpyrazol-3-yl)-11,13-dimethyl-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

C17H14BrN7S — CID 17026209

IUPAC4-(4-bromo-1,5-dimethylpyrazol-3-yl)-11,13-dimethyl-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)c2c(n1)sc1c2ncn2nc(-c3nn(C)c(C)c3Br)nc12
InChIInChI=1S/C17H14BrN7S/c1-7-5-8(2)20-17-10(7)12-14(26-17)16-21-15(23-25(16)6-19-12)13-11(18)9(3)24(4)22-13/h5-6H,1-4H3
InChIKeyMKUDFIOSCBPBPH-UHFFFAOYSA-N
MW428.32 g/mol
LogP3.98
Rot. Bonds1

About 4-(4-bromo-1,5-dimethylpyrazol-3-yl)-11,13-dimethyl-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-bromo-1,5-dimethylpyrazol-3-yl)-11,13-dimethyl-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 17026209) has the molecular formula C17H14BrN7S and a molecular weight of 428.32 g/mol. Its IUPAC name is 4-(4-bromo-1,5-dimethylpyrazol-3-yl)-11,13-dimethyl-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-bromo-1,5-dimethylpyrazol-3-yl)-11,13-dimethyl-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 CID17026209
Molecular FormulaC17H14BrN7S
Molecular Weight428.32 g/mol
Exact Mass427.02
IUPAC Name4-(4-bromo-1,5-dimethylpyrazol-3-yl)-11,13-dimethyl-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)c2c(n1)sc1c2ncn2nc(-c3nn(C)c(C)c3Br)nc12
InChIInChI=1S/C17H14BrN7S/c1-7-5-8(2)20-17-10(7)12-14(26-17)16-21-15(23-25(16)6-19-12)13-11(18)9(3)24(4)22-13/h5-6H,1-4H3
InChIKeyMKUDFIOSCBPBPH-UHFFFAOYSA-N
XLogP3.98
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(4-bromo-1,5-dimethylpyrazol-3-yl)-11,13-dimethyl-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-bromo-1,5-dimethylpyrazol-3-yl)-11,13-dimethyl-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-bromo-1,5-dimethylpyrazol-3-yl)-11,13-dimethyl-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 17026209) is 4-(4-bromo-1,5-dimethylpyrazol-3-yl)-11,13-dimethyl-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-bromo-1,5-dimethylpyrazol-3-yl)-11,13-dimethyl-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-bromo-1,5-dimethylpyrazol-3-yl)-11,13-dimethyl-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)c2c(n1)sc1c2ncn2nc(-c3nn(C)c(C)c3Br)nc12.
What is the InChIKey of 4-(4-bromo-1,5-dimethylpyrazol-3-yl)-11,13-dimethyl-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 MKUDFIOSCBPBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN7S/c1-7-5-8(2)20-17-10(7)12-14(26-17)16-21-15(23-25(16)6-19-12)13-11(18)9(3)24(4)22-13/h5-6H,1-4H3.
What are the key properties of 4-(4-bromo-1,5-dimethylpyrazol-3-yl)-11,13-dimethyl-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-bromo-1,5-dimethylpyrazol-3-yl)-11,13-dimethyl-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 428.32 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-1,5-dimethylpyrazol-3-yl)-11,13-dimethyl-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 17026209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).