5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C19H20FN5O2 — CID 91632581

IUPAC5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCc1cc(C)n(CCC(=O)N2CCc3nc4ccc(F)cn4c(=O)c3C2)n1
InChIInChI=1S/C19H20FN5O2/c1-12-9-13(2)25(22-12)8-6-18(26)23-7-5-16-15(11-23)19(27)24-10-14(20)3-4-17(24)21-16/h3-4,9-10H,5-8,11H2,1-2H3
InChIKeyTTYSIKKIHKFEGA-UHFFFAOYSA-N
MW369.40 g/mol
LogP1.62
Rot. Bonds3

About 5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91632581) has the molecular formula C19H20FN5O2 and a molecular weight of 369.40 g/mol. Its IUPAC name is 5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91632581
Molecular FormulaC19H20FN5O2
Molecular Weight369.40 g/mol
Exact Mass369.16
IUPAC Name5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCc1cc(C)n(CCC(=O)N2CCc3nc4ccc(F)cn4c(=O)c3C2)n1
InChIInChI=1S/C19H20FN5O2/c1-12-9-13(2)25(22-12)8-6-18(26)23-7-5-16-15(11-23)19(27)24-10-14(20)3-4-17(24)21-16/h3-4,9-10H,5-8,11H2,1-2H3
InChIKeyTTYSIKKIHKFEGA-UHFFFAOYSA-N
XLogP1.62
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91632581) is 5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is Cc1cc(C)n(CCC(=O)N2CCc3nc4ccc(F)cn4c(=O)c3C2)n1.
What is the InChIKey of 5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is TTYSIKKIHKFEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O2/c1-12-9-13(2)25(22-12)8-6-18(26)23-7-5-16-15(11-23)19(27)24-10-14(20)3-4-17(24)21-16/h3-4,9-10H,5-8,11H2,1-2H3.
What are the key properties of 5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 369.40 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 91632581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).