2-[3-(1-methylpyrazol-4-yl)propanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one

C18H20N4O2 — CID 24772069

IUPAC2-[3-(1-methylpyrazol-4-yl)propanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
SMILESCn1cc(CCC(=O)N2CCc3cccc4c3C2CNC4=O)cn1
InChIInChI=1S/C18H20N4O2/c1-21-11-12(9-20-21)5-6-16(23)22-8-7-13-3-2-4-14-17(13)15(22)10-19-18(14)24/h2-4,9,11,15H,5-8,10H2,1H3,(H,19,24)
InChIKeySBMIMFRSDNEULS-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.22
Rot. Bonds3

About 2-[3-(1-methylpyrazol-4-yl)propanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one

2-[3-(1-methylpyrazol-4-yl)propanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (PubChem CID 24772069) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[3-(1-methylpyrazol-4-yl)propanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one.

Molecular Properties

Compound Name2-[3-(1-methylpyrazol-4-yl)propanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
PubChem CID24772069
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name2-[3-(1-methylpyrazol-4-yl)propanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
SMILESCn1cc(CCC(=O)N2CCc3cccc4c3C2CNC4=O)cn1
InChIInChI=1S/C18H20N4O2/c1-21-11-12(9-20-21)5-6-16(23)22-8-7-13-3-2-4-14-17(13)15(22)10-19-18(14)24/h2-4,9,11,15H,5-8,10H2,1H3,(H,19,24)
InChIKeySBMIMFRSDNEULS-UHFFFAOYSA-N
XLogP1.22
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methylpyrazol-4-yl)propanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The IUPAC name of 2-[3-(1-methylpyrazol-4-yl)propanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (CID 24772069) is 2-[3-(1-methylpyrazol-4-yl)propanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one.
What is the SMILES notation for 2-[3-(1-methylpyrazol-4-yl)propanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The canonical SMILES for 2-[3-(1-methylpyrazol-4-yl)propanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one is Cn1cc(CCC(=O)N2CCc3cccc4c3C2CNC4=O)cn1.
What is the InChIKey of 2-[3-(1-methylpyrazol-4-yl)propanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The InChIKey is SBMIMFRSDNEULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-21-11-12(9-20-21)5-6-16(23)22-8-7-13-3-2-4-14-17(13)15(22)10-19-18(14)24/h2-4,9,11,15H,5-8,10H2,1H3,(H,19,24).
What are the key properties of 2-[3-(1-methylpyrazol-4-yl)propanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
2-[3-(1-methylpyrazol-4-yl)propanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one has a molecular weight of 324.38 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylpyrazol-4-yl)propanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one is sourced from PubChem (CID 24772069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).