12-[4-(3,5-dimethylpyrazol-1-yl)butyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

C18H22N4S — CID 158844915

IUPAC12-[4-(3,5-dimethylpyrazol-1-yl)butyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESCc1cc(C)n(CCCCc2ncnc3sc4c(c23)CCC4)n1
InChIInChI=1S/C18H22N4S/c1-12-10-13(2)22(21-12)9-4-3-7-15-17-14-6-5-8-16(14)23-18(17)20-11-19-15/h10-11H,3-9H2,1-2H3
InChIKeyIYRXGZCYMOALTO-UHFFFAOYSA-N
MW326.47 g/mol
LogP4.02
Rot. Bonds5

About 12-[4-(3,5-dimethylpyrazol-1-yl)butyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

12-[4-(3,5-dimethylpyrazol-1-yl)butyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (PubChem CID 158844915) has the molecular formula C18H22N4S and a molecular weight of 326.47 g/mol. Its IUPAC name is 12-[4-(3,5-dimethylpyrazol-1-yl)butyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.

Molecular Properties

Compound Name12-[4-(3,5-dimethylpyrazol-1-yl)butyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
PubChem CID158844915
Molecular FormulaC18H22N4S
Molecular Weight326.47 g/mol
Exact Mass326.16
IUPAC Name12-[4-(3,5-dimethylpyrazol-1-yl)butyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESCc1cc(C)n(CCCCc2ncnc3sc4c(c23)CCC4)n1
InChIInChI=1S/C18H22N4S/c1-12-10-13(2)22(21-12)9-4-3-7-15-17-14-6-5-8-16(14)23-18(17)20-11-19-15/h10-11H,3-9H2,1-2H3
InChIKeyIYRXGZCYMOALTO-UHFFFAOYSA-N
XLogP4.02
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 12-[4-(3,5-dimethylpyrazol-1-yl)butyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene with MolForge

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Related Compounds

4-[(3,5-dimethylpyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 4774013
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 7963240
N-(1,5-dimethylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133422810
N,N-dimethyl-4-[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethyl]cyclohexan-1-amine
CID 122607327
1-(6-chlorohexyl)-3,5-dimethylpyrazole
CID 62227990
4-methyl-3-[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-1,3-thiazol-2-one
CID 46675156
12-imidazol-1-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 4884025
12-[(1-methylimidazol-4-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 126825967
3,3-dimethyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)butan-2-one
CID 4811977
4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-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 4775836
N,N-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 806289
N-(5-chloro-2-methylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 35477819

Frequently Asked Questions

What is the IUPAC name of 12-[4-(3,5-dimethylpyrazol-1-yl)butyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The IUPAC name of 12-[4-(3,5-dimethylpyrazol-1-yl)butyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (CID 158844915) is 12-[4-(3,5-dimethylpyrazol-1-yl)butyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.
What is the SMILES notation for 12-[4-(3,5-dimethylpyrazol-1-yl)butyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The canonical SMILES for 12-[4-(3,5-dimethylpyrazol-1-yl)butyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is Cc1cc(C)n(CCCCc2ncnc3sc4c(c23)CCC4)n1.
What is the InChIKey of 12-[4-(3,5-dimethylpyrazol-1-yl)butyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The InChIKey is IYRXGZCYMOALTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S/c1-12-10-13(2)22(21-12)9-4-3-7-15-17-14-6-5-8-16(14)23-18(17)20-11-19-15/h10-11H,3-9H2,1-2H3.
What are the key properties of 12-[4-(3,5-dimethylpyrazol-1-yl)butyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
12-[4-(3,5-dimethylpyrazol-1-yl)butyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene has a molecular weight of 326.47 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(3,5-dimethylpyrazol-1-yl)butyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is sourced from PubChem (CID 158844915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).