1-(5-methylindazol-1-yl)-4-piperidin-1-ylbutane-1,4-dione

C17H21N3O2 — CID 22510093

IUPAC1-(5-methylindazol-1-yl)-4-piperidin-1-ylbutane-1,4-dione
SMILESCc1ccc2c(cnn2C(=O)CCC(=O)N2CCCCC2)c1
InChIInChI=1S/C17H21N3O2/c1-13-5-6-15-14(11-13)12-18-20(15)17(22)8-7-16(21)19-9-3-2-4-10-19/h5-6,11-12H,2-4,7-10H2,1H3
InChIKeyBEGDIJKPUFEUFI-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.78
Rot. Bonds3

About 1-(5-methylindazol-1-yl)-4-piperidin-1-ylbutane-1,4-dione

1-(5-methylindazol-1-yl)-4-piperidin-1-ylbutane-1,4-dione (PubChem CID 22510093) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-(5-methylindazol-1-yl)-4-piperidin-1-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(5-methylindazol-1-yl)-4-piperidin-1-ylbutane-1,4-dione
PubChem CID22510093
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-(5-methylindazol-1-yl)-4-piperidin-1-ylbutane-1,4-dione
SMILESCc1ccc2c(cnn2C(=O)CCC(=O)N2CCCCC2)c1
InChIInChI=1S/C17H21N3O2/c1-13-5-6-15-14(11-13)12-18-20(15)17(22)8-7-16(21)19-9-3-2-4-10-19/h5-6,11-12H,2-4,7-10H2,1H3
InChIKeyBEGDIJKPUFEUFI-UHFFFAOYSA-N
XLogP2.78
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylindazol-1-yl)-4-piperidin-1-ylbutane-1,4-dione?
The IUPAC name of 1-(5-methylindazol-1-yl)-4-piperidin-1-ylbutane-1,4-dione (CID 22510093) is 1-(5-methylindazol-1-yl)-4-piperidin-1-ylbutane-1,4-dione.
What is the SMILES notation for 1-(5-methylindazol-1-yl)-4-piperidin-1-ylbutane-1,4-dione?
The canonical SMILES for 1-(5-methylindazol-1-yl)-4-piperidin-1-ylbutane-1,4-dione is Cc1ccc2c(cnn2C(=O)CCC(=O)N2CCCCC2)c1.
What is the InChIKey of 1-(5-methylindazol-1-yl)-4-piperidin-1-ylbutane-1,4-dione?
The InChIKey is BEGDIJKPUFEUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-13-5-6-15-14(11-13)12-18-20(15)17(22)8-7-16(21)19-9-3-2-4-10-19/h5-6,11-12H,2-4,7-10H2,1H3.
What are the key properties of 1-(5-methylindazol-1-yl)-4-piperidin-1-ylbutane-1,4-dione?
1-(5-methylindazol-1-yl)-4-piperidin-1-ylbutane-1,4-dione has a molecular weight of 299.37 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylindazol-1-yl)-4-piperidin-1-ylbutane-1,4-dione is sourced from PubChem (CID 22510093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).