4-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C17H21N5OS — CID 50965266

IUPAC4-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCc1cc(C)n(CC(C)n2cnc3sc4c(c3c2=O)CCNC4)n1
InChIInChI=1S/C17H21N5OS/c1-10-6-11(2)22(20-10)8-12(3)21-9-19-16-15(17(21)23)13-4-5-18-7-14(13)24-16/h6,9,12,18H,4-5,7-8H2,1-3H3
InChIKeyKBYGINPEHDYCKI-UHFFFAOYSA-N
MW343.46 g/mol
LogP2.18
Rot. Bonds3

About 4-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 50965266) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 4-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID50965266
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name4-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCc1cc(C)n(CC(C)n2cnc3sc4c(c3c2=O)CCNC4)n1
InChIInChI=1S/C17H21N5OS/c1-10-6-11(2)22(20-10)8-12(3)21-9-19-16-15(17(21)23)13-4-5-18-7-14(13)24-16/h6,9,12,18H,4-5,7-8H2,1-3H3
InChIKeyKBYGINPEHDYCKI-UHFFFAOYSA-N
XLogP2.18
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 50965266) is 4-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is Cc1cc(C)n(CC(C)n2cnc3sc4c(c3c2=O)CCNC4)n1.
What is the InChIKey of 4-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is KBYGINPEHDYCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-10-6-11(2)22(20-10)8-12(3)21-9-19-16-15(17(21)23)13-4-5-18-7-14(13)24-16/h6,9,12,18H,4-5,7-8H2,1-3H3.
What are the key properties of 4-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 343.46 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 50965266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).