1-(1-methylindazol-3-yl)-3-phenylpropane-1,3-dione

C17H14N2O2 — CID 103119110

IUPAC1-(1-methylindazol-3-yl)-3-phenylpropane-1,3-dione
SMILESCn1nc(C(=O)CC(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C17H14N2O2/c1-19-14-10-6-5-9-13(14)17(18-19)16(21)11-15(20)12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyWNFMGRGMZZXNBG-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.03
Rot. Bonds4

About 1-(1-methylindazol-3-yl)-3-phenylpropane-1,3-dione

1-(1-methylindazol-3-yl)-3-phenylpropane-1,3-dione (PubChem CID 103119110) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-(1-methylindazol-3-yl)-3-phenylpropane-1,3-dione.

Molecular Properties

Compound Name1-(1-methylindazol-3-yl)-3-phenylpropane-1,3-dione
PubChem CID103119110
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name1-(1-methylindazol-3-yl)-3-phenylpropane-1,3-dione
SMILESCn1nc(C(=O)CC(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C17H14N2O2/c1-19-14-10-6-5-9-13(14)17(18-19)16(21)11-15(20)12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyWNFMGRGMZZXNBG-UHFFFAOYSA-N
XLogP3.03
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylindazol-3-yl)-3-phenylpropane-1,3-dione?
The IUPAC name of 1-(1-methylindazol-3-yl)-3-phenylpropane-1,3-dione (CID 103119110) is 1-(1-methylindazol-3-yl)-3-phenylpropane-1,3-dione.
What is the SMILES notation for 1-(1-methylindazol-3-yl)-3-phenylpropane-1,3-dione?
The canonical SMILES for 1-(1-methylindazol-3-yl)-3-phenylpropane-1,3-dione is Cn1nc(C(=O)CC(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of 1-(1-methylindazol-3-yl)-3-phenylpropane-1,3-dione?
The InChIKey is WNFMGRGMZZXNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-19-14-10-6-5-9-13(14)17(18-19)16(21)11-15(20)12-7-3-2-4-8-12/h2-10H,11H2,1H3.
What are the key properties of 1-(1-methylindazol-3-yl)-3-phenylpropane-1,3-dione?
1-(1-methylindazol-3-yl)-3-phenylpropane-1,3-dione has a molecular weight of 278.31 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylindazol-3-yl)-3-phenylpropane-1,3-dione is sourced from PubChem (CID 103119110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).