4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C23H29BrN6S — CID 17022192

IUPAC4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCCC(C)(C)C1CCc2c(sc3ncn4nc(CCn5nc(C)c(Br)c5C)nc4c23)C1
InChIInChI=1S/C23H29BrN6S/c1-6-23(4,5)15-7-8-16-17(11-15)31-22-19(16)21-26-18(28-30(21)12-25-22)9-10-29-14(3)20(24)13(2)27-29/h12,15H,6-11H2,1-5H3
InChIKeyKYHJNZDVTGQSIT-UHFFFAOYSA-N
MW501.50 g/mol
LogP5.70
Rot. Bonds5

About 4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 17022192) has the molecular formula C23H29BrN6S and a molecular weight of 501.50 g/mol. Its IUPAC name is 4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID17022192
Molecular FormulaC23H29BrN6S
Molecular Weight501.50 g/mol
Exact Mass500.14
IUPAC Name4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCCC(C)(C)C1CCc2c(sc3ncn4nc(CCn5nc(C)c(Br)c5C)nc4c23)C1
InChIInChI=1S/C23H29BrN6S/c1-6-23(4,5)15-7-8-16-17(11-15)31-22-19(16)21-26-18(28-30(21)12-25-22)9-10-29-14(3)20(24)13(2)27-29/h12,15H,6-11H2,1-5H3
InChIKeyKYHJNZDVTGQSIT-UHFFFAOYSA-N
XLogP5.70
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.50
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 17022192) is 4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is CCC(C)(C)C1CCc2c(sc3ncn4nc(CCn5nc(C)c(Br)c5C)nc4c23)C1.
What is the InChIKey of 4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is KYHJNZDVTGQSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN6S/c1-6-23(4,5)15-7-8-16-17(11-15)31-22-19(16)21-26-18(28-30(21)12-25-22)9-10-29-14(3)20(24)13(2)27-29/h12,15H,6-11H2,1-5H3.
What are the key properties of 4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 501.50 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 17022192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).