1-[2-(3-amino-1H-indazol-5-yl)phenoxy]-4,4-dimethylpentan-2-one

C20H23N3O2 — CID 70998384

IUPAC1-[2-(3-amino-1H-indazol-5-yl)phenoxy]-4,4-dimethylpentan-2-one
SMILESCC(C)(C)CC(=O)COc1ccccc1-c1ccc2[nH]nc(N)c2c1
InChIInChI=1S/C20H23N3O2/c1-20(2,3)11-14(24)12-25-18-7-5-4-6-15(18)13-8-9-17-16(10-13)19(21)23-22-17/h4-10H,11-12H2,1-3H3,(H3,21,22,23)
InChIKeyLKNBIEQGNFUEPU-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.20
Rot. Bonds5

About 1-[2-(3-amino-1H-indazol-5-yl)phenoxy]-4,4-dimethylpentan-2-one

1-[2-(3-amino-1H-indazol-5-yl)phenoxy]-4,4-dimethylpentan-2-one (PubChem CID 70998384) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-[2-(3-amino-1H-indazol-5-yl)phenoxy]-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-[2-(3-amino-1H-indazol-5-yl)phenoxy]-4,4-dimethylpentan-2-one
PubChem CID70998384
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name1-[2-(3-amino-1H-indazol-5-yl)phenoxy]-4,4-dimethylpentan-2-one
SMILESCC(C)(C)CC(=O)COc1ccccc1-c1ccc2[nH]nc(N)c2c1
InChIInChI=1S/C20H23N3O2/c1-20(2,3)11-14(24)12-25-18-7-5-4-6-15(18)13-8-9-17-16(10-13)19(21)23-22-17/h4-10H,11-12H2,1-3H3,(H3,21,22,23)
InChIKeyLKNBIEQGNFUEPU-UHFFFAOYSA-N
XLogP4.20
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-amino-1H-indazol-5-yl)phenoxy]-4,4-dimethylpentan-2-one?
The IUPAC name of 1-[2-(3-amino-1H-indazol-5-yl)phenoxy]-4,4-dimethylpentan-2-one (CID 70998384) is 1-[2-(3-amino-1H-indazol-5-yl)phenoxy]-4,4-dimethylpentan-2-one.
What is the SMILES notation for 1-[2-(3-amino-1H-indazol-5-yl)phenoxy]-4,4-dimethylpentan-2-one?
The canonical SMILES for 1-[2-(3-amino-1H-indazol-5-yl)phenoxy]-4,4-dimethylpentan-2-one is CC(C)(C)CC(=O)COc1ccccc1-c1ccc2[nH]nc(N)c2c1.
What is the InChIKey of 1-[2-(3-amino-1H-indazol-5-yl)phenoxy]-4,4-dimethylpentan-2-one?
The InChIKey is LKNBIEQGNFUEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-20(2,3)11-14(24)12-25-18-7-5-4-6-15(18)13-8-9-17-16(10-13)19(21)23-22-17/h4-10H,11-12H2,1-3H3,(H3,21,22,23).
What are the key properties of 1-[2-(3-amino-1H-indazol-5-yl)phenoxy]-4,4-dimethylpentan-2-one?
1-[2-(3-amino-1H-indazol-5-yl)phenoxy]-4,4-dimethylpentan-2-one has a molecular weight of 337.42 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-amino-1H-indazol-5-yl)phenoxy]-4,4-dimethylpentan-2-one is sourced from PubChem (CID 70998384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).