4-[1-(4-bromopyrazol-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

C21H25BrN6S — CID 19573487

IUPAC4-[1-(4-bromopyrazol-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(C(C)n5cc(Br)cn5)nc4c23)C1
InChIInChI=1S/C21H25BrN6S/c1-5-21(3,4)13-6-7-15-16(8-13)29-20-17(15)19-25-18(26-28(19)11-23-20)12(2)27-10-14(22)9-24-27/h9-13H,5-8H2,1-4H3
InChIKeyJZLBRYXWVPKOOL-UHFFFAOYSA-N
MW473.44 g/mol
LogP5.45
Rot. Bonds4

About 4-[1-(4-bromopyrazol-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-[1-(4-bromopyrazol-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 19573487) has the molecular formula C21H25BrN6S and a molecular weight of 473.44 g/mol. Its IUPAC name is 4-[1-(4-bromopyrazol-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-[1-(4-bromopyrazol-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 CID19573487
Molecular FormulaC21H25BrN6S
Molecular Weight473.44 g/mol
Exact Mass472.10
IUPAC Name4-[1-(4-bromopyrazol-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(C(C)n5cc(Br)cn5)nc4c23)C1
InChIInChI=1S/C21H25BrN6S/c1-5-21(3,4)13-6-7-15-16(8-13)29-20-17(15)19-25-18(26-28(19)11-23-20)12(2)27-10-14(22)9-24-27/h9-13H,5-8H2,1-4H3
InChIKeyJZLBRYXWVPKOOL-UHFFFAOYSA-N
XLogP5.45
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[1-(4-bromopyrazol-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

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Related Compounds

13-(2-methylbutan-2-yl)-4-[1-(4-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573449
(13R)-13-ethyl-4-[(1R)-1-(4-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 51391870
13-(2-methylbutan-2-yl)-4-[(4-methylpyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573451
13-(2-methylbutan-2-yl)-4-[2-(4-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573439
1-ethyl-5-[(13R)-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)-pentaen-4-yl]pyrazol-4-amine
CID 51391683
1-ethyl-5-[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)-pentaen-4-yl]pyrazol-4-amine
CID 4862977
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
4-[2-(4-chloropyrazol-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 19573452
4-(4-chloro-1H-pyrazol-5-yl)-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 19573446
13-(2-methylbutan-2-yl)-4-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573462
4-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-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 19573457
13-tert-butyl-4-(4-chloro-1-ethylpyrazol-3-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 19573531

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-bromopyrazol-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-[1-(4-bromopyrazol-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 19573487) is 4-[1-(4-bromopyrazol-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-[1-(4-bromopyrazol-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-[1-(4-bromopyrazol-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(C(C)n5cc(Br)cn5)nc4c23)C1.
What is the InChIKey of 4-[1-(4-bromopyrazol-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 JZLBRYXWVPKOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN6S/c1-5-21(3,4)13-6-7-15-16(8-13)29-20-17(15)19-25-18(26-28(19)11-23-20)12(2)27-10-14(22)9-24-27/h9-13H,5-8H2,1-4H3.
What are the key properties of 4-[1-(4-bromopyrazol-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-[1-(4-bromopyrazol-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 473.44 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-bromopyrazol-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 19573487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).