4-[5-(2,4-dimethylphenyl)pyrazolidin-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

C23H23N7S — CID 75157844

IUPAC4-[5-(2,4-dimethylphenyl)pyrazolidin-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
SMILESCc1ccc(C2CC(c3nc4c5sc6nc(C)cc(C)c6c5ncn4n3)NN2)c(C)c1
InChIInChI=1S/C23H23N7S/c1-11-5-6-15(12(2)7-11)16-9-17(28-27-16)21-26-22-20-19(24-10-30(22)29-21)18-13(3)8-14(4)25-23(18)31-20/h5-8,10,16-17,27-28H,9H2,1-4H3
InChIKeyQDKRSHUASYDBTP-UHFFFAOYSA-N
MW429.55 g/mol
LogP4.40
Rot. Bonds2

About 4-[5-(2,4-dimethylphenyl)pyrazolidin-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-[5-(2,4-dimethylphenyl)pyrazolidin-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 75157844) has the molecular formula C23H23N7S and a molecular weight of 429.55 g/mol. Its IUPAC name is 4-[5-(2,4-dimethylphenyl)pyrazolidin-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-[5-(2,4-dimethylphenyl)pyrazolidin-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 CID75157844
Molecular FormulaC23H23N7S
Molecular Weight429.55 g/mol
Exact Mass429.17
IUPAC Name4-[5-(2,4-dimethylphenyl)pyrazolidin-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
SMILESCc1ccc(C2CC(c3nc4c5sc6nc(C)cc(C)c6c5ncn4n3)NN2)c(C)c1
InChIInChI=1S/C23H23N7S/c1-11-5-6-15(12(2)7-11)16-9-17(28-27-16)21-26-22-20-19(24-10-30(22)29-21)18-13(3)8-14(4)25-23(18)31-20/h5-8,10,16-17,27-28H,9H2,1-4H3
InChIKeyQDKRSHUASYDBTP-UHFFFAOYSA-N
XLogP4.40
TPSA80.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[5-(2,4-dimethylphenyl)pyrazolidin-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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Related Compounds

13-(difluoromethyl)-4-[5-(4-ethoxyphenyl)pyrazolidin-3-yl]-11-methyl-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 75543704
4-(5-cyclopropyl-1H-pyrazol-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 19499897
4-[3-[(2,5-dimethylphenoxy)methyl]phenyl]-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 19499919
4-(3-methoxyphenyl)-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 19499882
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
4-[[3-(difluoromethyl)-5-methylpyrazol-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 19589134
4-[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-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 135984066
3-(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-heptaen-4-yl)-5-(furan-2-yl)-1,2-oxazole
CID 19500022
13-(difluoromethyl)-4-[(1S,2S)-2-(4-methylphenyl)cyclopropyl]-11-phenyl-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 51525342
13-(difluoromethyl)-4-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-11-phenyl-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 51525343
4-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-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 19590153
4-[(4-chloro-3-nitropyrazol-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 19500001

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,4-dimethylphenyl)pyrazolidin-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-[5-(2,4-dimethylphenyl)pyrazolidin-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 75157844) is 4-[5-(2,4-dimethylphenyl)pyrazolidin-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-[5-(2,4-dimethylphenyl)pyrazolidin-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-[5-(2,4-dimethylphenyl)pyrazolidin-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 Cc1ccc(C2CC(c3nc4c5sc6nc(C)cc(C)c6c5ncn4n3)NN2)c(C)c1.
What is the InChIKey of 4-[5-(2,4-dimethylphenyl)pyrazolidin-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 QDKRSHUASYDBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7S/c1-11-5-6-15(12(2)7-11)16-9-17(28-27-16)21-26-22-20-19(24-10-30(22)29-21)18-13(3)8-14(4)25-23(18)31-20/h5-8,10,16-17,27-28H,9H2,1-4H3.
What are the key properties of 4-[5-(2,4-dimethylphenyl)pyrazolidin-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-[5-(2,4-dimethylphenyl)pyrazolidin-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 429.55 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,4-dimethylphenyl)pyrazolidin-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 75157844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).