1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione

C17H15N3O3 — CID 90371162

IUPAC1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione
SMILESCOc1cccnc1C(=O)CCC(=O)c1ccc2[nH]ncc2c1
InChIInChI=1S/C17H15N3O3/c1-23-16-3-2-8-18-17(16)15(22)7-6-14(21)11-4-5-13-12(9-11)10-19-20-13/h2-5,8-10H,6-7H2,1H3,(H,19,20)
InChIKeyRELVINIHPHOTJG-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.81
Rot. Bonds6

About 1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione

1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione (PubChem CID 90371162) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione
PubChem CID90371162
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione
SMILESCOc1cccnc1C(=O)CCC(=O)c1ccc2[nH]ncc2c1
InChIInChI=1S/C17H15N3O3/c1-23-16-3-2-8-18-17(16)15(22)7-6-14(21)11-4-5-13-12(9-11)10-19-20-13/h2-5,8-10H,6-7H2,1H3,(H,19,20)
InChIKeyRELVINIHPHOTJG-UHFFFAOYSA-N
XLogP2.81
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione?
The IUPAC name of 1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione (CID 90371162) is 1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione.
What is the SMILES notation for 1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione?
The canonical SMILES for 1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione is COc1cccnc1C(=O)CCC(=O)c1ccc2[nH]ncc2c1.
What is the InChIKey of 1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione?
The InChIKey is RELVINIHPHOTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-23-16-3-2-8-18-17(16)15(22)7-6-14(21)11-4-5-13-12(9-11)10-19-20-13/h2-5,8-10H,6-7H2,1H3,(H,19,20).
What are the key properties of 1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione?
1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione has a molecular weight of 309.33 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione is sourced from PubChem (CID 90371162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).