12-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one

C19H23N5O2S — CID 110237469

IUPAC12-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
SMILESCc1cc(C)n(C(C)CC(=O)N2CCc3nc4sccc4c(=O)n3CC2)n1
InChIInChI=1S/C19H23N5O2S/c1-12-10-13(2)24(21-12)14(3)11-17(25)22-6-4-16-20-18-15(5-9-27-18)19(26)23(16)8-7-22/h5,9-10,14H,4,6-8,11H2,1-3H3
InChIKeyYFIVPRMZQGFDRX-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.31
Rot. Bonds3

About 12-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one

12-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one (PubChem CID 110237469) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is 12-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name12-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
PubChem CID110237469
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC Name12-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
SMILESCc1cc(C)n(C(C)CC(=O)N2CCc3nc4sccc4c(=O)n3CC2)n1
InChIInChI=1S/C19H23N5O2S/c1-12-10-13(2)24(21-12)14(3)11-17(25)22-6-4-16-20-18-15(5-9-27-18)19(26)23(16)8-7-22/h5,9-10,14H,4,6-8,11H2,1-3H3
InChIKeyYFIVPRMZQGFDRX-UHFFFAOYSA-N
XLogP2.31
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one with MolForge

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Related Compounds

[2-[(3,5-Dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-thiophen-3-ylmethanone
CID 72044290
5-Methyl-12-(2-methylpyrazole-3-carbonyl)-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92429439
5-Methyl-12-(2-propan-2-ylpyrazole-3-carbonyl)-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92429441
6-Methyl-12-(2-methylpyrazole-3-carbonyl)-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
CID 92429492
5-Methyl-12-(1-methylpyrazole-3-carbonyl)-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92443714
12-(1,3-Dimethylpyrazole-4-carbonyl)-5-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92443716
12-(1,5-Dimethylpyrazole-4-carbonyl)-5-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92443718
12-[(1-Methylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92567014
12-[(1,5-Dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92595337
12-[(1,3-Dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92606752
12-[(1,5-Dimethylpyrazol-4-yl)methyl]-5-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 95856508
12-[(1,5-Dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride
CID 118741642

Frequently Asked Questions

What is the IUPAC name of 12-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
The IUPAC name of 12-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one (CID 110237469) is 12-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one.
What is the SMILES notation for 12-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
The canonical SMILES for 12-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one is Cc1cc(C)n(C(C)CC(=O)N2CCc3nc4sccc4c(=O)n3CC2)n1.
What is the InChIKey of 12-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
The InChIKey is YFIVPRMZQGFDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-12-10-13(2)24(21-12)14(3)11-17(25)22-6-4-16-20-18-15(5-9-27-18)19(26)23(16)8-7-22/h5,9-10,14H,4,6-8,11H2,1-3H3.
What are the key properties of 12-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
12-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one has a molecular weight of 385.49 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 110237469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).