1-(1H-indazol-3-yl)-4-phenylbutane-1,4-dione

C17H14N2O2 — CID 90354616

IUPAC1-(1H-indazol-3-yl)-4-phenylbutane-1,4-dione
SMILESO=C(CCC(=O)c1n[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C17H14N2O2/c20-15(12-6-2-1-3-7-12)10-11-16(21)17-13-8-4-5-9-14(13)18-19-17/h1-9H,10-11H2,(H,18,19)
InChIKeyXDJWAZSBLZUCDG-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.41
Rot. Bonds5

About 1-(1H-indazol-3-yl)-4-phenylbutane-1,4-dione

1-(1H-indazol-3-yl)-4-phenylbutane-1,4-dione (PubChem CID 90354616) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-(1H-indazol-3-yl)-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name1-(1H-indazol-3-yl)-4-phenylbutane-1,4-dione
PubChem CID90354616
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name1-(1H-indazol-3-yl)-4-phenylbutane-1,4-dione
SMILESO=C(CCC(=O)c1n[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C17H14N2O2/c20-15(12-6-2-1-3-7-12)10-11-16(21)17-13-8-4-5-9-14(13)18-19-17/h1-9H,10-11H2,(H,18,19)
InChIKeyXDJWAZSBLZUCDG-UHFFFAOYSA-N
XLogP3.41
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indazol-3-yl)-4-phenylbutane-1,4-dione?
The IUPAC name of 1-(1H-indazol-3-yl)-4-phenylbutane-1,4-dione (CID 90354616) is 1-(1H-indazol-3-yl)-4-phenylbutane-1,4-dione.
What is the SMILES notation for 1-(1H-indazol-3-yl)-4-phenylbutane-1,4-dione?
The canonical SMILES for 1-(1H-indazol-3-yl)-4-phenylbutane-1,4-dione is O=C(CCC(=O)c1n[nH]c2ccccc12)c1ccccc1.
What is the InChIKey of 1-(1H-indazol-3-yl)-4-phenylbutane-1,4-dione?
The InChIKey is XDJWAZSBLZUCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c20-15(12-6-2-1-3-7-12)10-11-16(21)17-13-8-4-5-9-14(13)18-19-17/h1-9H,10-11H2,(H,18,19).
What are the key properties of 1-(1H-indazol-3-yl)-4-phenylbutane-1,4-dione?
1-(1H-indazol-3-yl)-4-phenylbutane-1,4-dione has a molecular weight of 278.31 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indazol-3-yl)-4-phenylbutane-1,4-dione is sourced from PubChem (CID 90354616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).