4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-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

C18H16BrN7S — CID 17026186

IUPAC4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-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(Cn3nc(C)c(Br)c3C)nc12
InChIInChI=1S/C18H16BrN7S/c1-8-5-9(2)21-18-13(8)15-16(27-18)17-22-12(24-26(17)7-20-15)6-25-11(4)14(19)10(3)23-25/h5,7H,6H2,1-4H3
InChIKeyIDLJJIOETMQCAH-UHFFFAOYSA-N
MW442.35 g/mol
LogP4.13
Rot. Bonds2

About 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-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-3,5-dimethylpyrazol-1-yl)methyl]-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 17026186) has the molecular formula C18H16BrN7S and a molecular weight of 442.35 g/mol. Its IUPAC name is 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-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-3,5-dimethylpyrazol-1-yl)methyl]-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 CID17026186
Molecular FormulaC18H16BrN7S
Molecular Weight442.35 g/mol
Exact Mass441.04
IUPAC Name4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-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(Cn3nc(C)c(Br)c3C)nc12
InChIInChI=1S/C18H16BrN7S/c1-8-5-9(2)21-18-13(8)15-16(27-18)17-22-12(24-26(17)7-20-15)6-25-11(4)14(19)10(3)23-25/h5,7H,6H2,1-4H3
InChIKeyIDLJJIOETMQCAH-UHFFFAOYSA-N
XLogP4.13
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-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-3,5-dimethylpyrazol-1-yl)methyl]-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-3,5-dimethylpyrazol-1-yl)methyl]-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 17026186) is 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-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-3,5-dimethylpyrazol-1-yl)methyl]-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-3,5-dimethylpyrazol-1-yl)methyl]-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(Cn3nc(C)c(Br)c3C)nc12.
What is the InChIKey of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-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 IDLJJIOETMQCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN7S/c1-8-5-9(2)21-18-13(8)15-16(27-18)17-22-12(24-26(17)7-20-15)6-25-11(4)14(19)10(3)23-25/h5,7H,6H2,1-4H3.
What are the key properties of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-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-3,5-dimethylpyrazol-1-yl)methyl]-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 442.35 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-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 17026186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).