4-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C20H17BrN6S — CID 17023735

IUPAC4-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCc1c(C)sc2ncn3nc(-c4ccc(Cn5cc(Br)cn5)cc4)nc3c12
InChIInChI=1S/C20H17BrN6S/c1-3-16-12(2)28-20-17(16)19-24-18(25-27(19)11-22-20)14-6-4-13(5-7-14)9-26-10-15(21)8-23-26/h4-8,10-11H,3,9H2,1-2H3
InChIKeyMSYWGYAUJFGKQJ-UHFFFAOYSA-N
MW453.37 g/mol
LogP4.88
Rot. Bonds4

About 4-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 17023735) has the molecular formula C20H17BrN6S and a molecular weight of 453.37 g/mol. Its IUPAC name is 4-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID17023735
Molecular FormulaC20H17BrN6S
Molecular Weight453.37 g/mol
Exact Mass452.04
IUPAC Name4-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCc1c(C)sc2ncn3nc(-c4ccc(Cn5cc(Br)cn5)cc4)nc3c12
InChIInChI=1S/C20H17BrN6S/c1-3-16-12(2)28-20-17(16)19-24-18(25-27(19)11-22-20)14-6-4-13(5-7-14)9-26-10-15(21)8-23-26/h4-8,10-11H,3,9H2,1-2H3
InChIKeyMSYWGYAUJFGKQJ-UHFFFAOYSA-N
XLogP4.88
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 17023735) is 4-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is CCc1c(C)sc2ncn3nc(-c4ccc(Cn5cc(Br)cn5)cc4)nc3c12.
What is the InChIKey of 4-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is MSYWGYAUJFGKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN6S/c1-3-16-12(2)28-20-17(16)19-24-18(25-27(19)11-22-20)14-6-4-13(5-7-14)9-26-10-15(21)8-23-26/h4-8,10-11H,3,9H2,1-2H3.
What are the key properties of 4-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 453.37 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 17023735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).