2-[1-(2-ethylbutyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone

C21H24N6O — CID 159337628

IUPAC2-[1-(2-ethylbutyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone
SMILESCCC(CC)Cn1cc(CC(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)cn1
InChIInChI=1S/C21H24N6O/c1-3-14(4-2)12-27-13-15(9-24-27)7-20(28)21-18-6-5-16(8-19(18)25-26-21)17-10-22-23-11-17/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3,(H,22,23)(H,25,26)
InChIKeyLFSZGOAERFLOKS-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.01
Rot. Bonds8

About 2-[1-(2-ethylbutyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone

2-[1-(2-ethylbutyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone (PubChem CID 159337628) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-[1-(2-ethylbutyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone.

Molecular Properties

Compound Name2-[1-(2-ethylbutyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone
PubChem CID159337628
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name2-[1-(2-ethylbutyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone
SMILESCCC(CC)Cn1cc(CC(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)cn1
InChIInChI=1S/C21H24N6O/c1-3-14(4-2)12-27-13-15(9-24-27)7-20(28)21-18-6-5-16(8-19(18)25-26-21)17-10-22-23-11-17/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3,(H,22,23)(H,25,26)
InChIKeyLFSZGOAERFLOKS-UHFFFAOYSA-N
XLogP4.01
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethylbutyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone?
The IUPAC name of 2-[1-(2-ethylbutyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone (CID 159337628) is 2-[1-(2-ethylbutyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone.
What is the SMILES notation for 2-[1-(2-ethylbutyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone?
The canonical SMILES for 2-[1-(2-ethylbutyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone is CCC(CC)Cn1cc(CC(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)cn1.
What is the InChIKey of 2-[1-(2-ethylbutyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone?
The InChIKey is LFSZGOAERFLOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c1-3-14(4-2)12-27-13-15(9-24-27)7-20(28)21-18-6-5-16(8-19(18)25-26-21)17-10-22-23-11-17/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3,(H,22,23)(H,25,26).
What are the key properties of 2-[1-(2-ethylbutyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone?
2-[1-(2-ethylbutyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone has a molecular weight of 376.46 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethylbutyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone is sourced from PubChem (CID 159337628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).