1-(1H-indazol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione

C18H16N2O3 — CID 90355469

IUPAC1-(1H-indazol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccccc1C(=O)CCC(=O)c1n[nH]c2ccccc12
InChIInChI=1S/C18H16N2O3/c1-23-17-9-5-3-7-13(17)15(21)10-11-16(22)18-12-6-2-4-8-14(12)19-20-18/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyYPBIFJSQUFEODO-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.42
Rot. Bonds6

About 1-(1H-indazol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione

1-(1H-indazol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione (PubChem CID 90355469) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-(1H-indazol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(1H-indazol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione
PubChem CID90355469
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name1-(1H-indazol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccccc1C(=O)CCC(=O)c1n[nH]c2ccccc12
InChIInChI=1S/C18H16N2O3/c1-23-17-9-5-3-7-13(17)15(21)10-11-16(22)18-12-6-2-4-8-14(12)19-20-18/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyYPBIFJSQUFEODO-UHFFFAOYSA-N
XLogP3.42
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1H-indazol-3-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione
CID 90371058
N-[2-(2-methoxyphenoxy)ethyl]-1H-indazole-3-carboxamide
CID 4785814
[2-(2-methoxyphenyl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785126
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
N-[(1R)-1-(2-methoxyphenyl)propyl]-1H-indazole-3-carboxamide
CID 38836920
1-(1H-indazol-3-yl)ethanone
CID 15684169
3-(2-methoxyphenyl)-3-oxopropane-1-sulfonic acid
CID 94688299
1-(2-methoxyphenyl)undecan-1-one
CID 63411736
ethyl 2-(1H-indazol-3-yl)-2-oxoacetate
CID 70319285
1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
CID 90371171
N-methoxy-1H-indazole-3-carboxamide
CID 60722689
2-[(1H-indazole-3-carbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid
CID 170858615

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indazol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-(1H-indazol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione (CID 90355469) is 1-(1H-indazol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-(1H-indazol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-(1H-indazol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione is COc1ccccc1C(=O)CCC(=O)c1n[nH]c2ccccc12.
What is the InChIKey of 1-(1H-indazol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione?
The InChIKey is YPBIFJSQUFEODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-23-17-9-5-3-7-13(17)15(21)10-11-16(22)18-12-6-2-4-8-14(12)19-20-18/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of 1-(1H-indazol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione?
1-(1H-indazol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione has a molecular weight of 308.34 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indazol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 90355469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).