2-indazol-1-yl-1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone

C18H21N5O2 — CID 86285054

IUPAC2-indazol-1-yl-1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
SMILESO=C(Cn1ncc2ccccc21)N1CCCOC(Cn2cccn2)C1
InChIInChI=1S/C18H21N5O2/c24-18(14-23-17-6-2-1-5-15(17)11-20-23)21-8-4-10-25-16(12-21)13-22-9-3-7-19-22/h1-3,5-7,9,11,16H,4,8,10,12-14H2
InChIKeyTULGKOAPEHJHDK-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.55
Rot. Bonds4

About 2-indazol-1-yl-1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone

2-indazol-1-yl-1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone (PubChem CID 86285054) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-indazol-1-yl-1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-indazol-1-yl-1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
PubChem CID86285054
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name2-indazol-1-yl-1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
SMILESO=C(Cn1ncc2ccccc21)N1CCCOC(Cn2cccn2)C1
InChIInChI=1S/C18H21N5O2/c24-18(14-23-17-6-2-1-5-15(17)11-20-23)21-8-4-10-25-16(12-21)13-22-9-3-7-19-22/h1-3,5-7,9,11,16H,4,8,10,12-14H2
InChIKeyTULGKOAPEHJHDK-UHFFFAOYSA-N
XLogP1.55
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-oxo-2-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]piperidin-2-one
CID 97268610
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-indazol-1-ylethanone
CID 111562018
1-(2-indazol-1-ylacetyl)piperidine-3-carboxylic acid
CID 102553180
4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2H-phthalazin-1-one
CID 77098456
2-[4-(2-aminoethoxy)phenyl]-1-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 126436592
1-[(2S)-2-benzylmorpholin-4-yl]-2-pyrazol-1-ylethanone
CID 42508590
(5-methyl-1-pyridin-2-ylpyrazol-4-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 126442055
[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 97134757
(2R)-N-(5-methyl-2-phenylpyrazol-3-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
CID 98324301
(2,6-dimethoxy-3-pyridinyl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99991440
[1-(2-methoxyphenyl)pyrazol-4-yl]-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 97153764
(5-cyclopropyl-1,2-oxazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 126446370

Frequently Asked Questions

What is the IUPAC name of 2-indazol-1-yl-1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The IUPAC name of 2-indazol-1-yl-1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone (CID 86285054) is 2-indazol-1-yl-1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone.
What is the SMILES notation for 2-indazol-1-yl-1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The canonical SMILES for 2-indazol-1-yl-1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone is O=C(Cn1ncc2ccccc21)N1CCCOC(Cn2cccn2)C1.
What is the InChIKey of 2-indazol-1-yl-1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The InChIKey is TULGKOAPEHJHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c24-18(14-23-17-6-2-1-5-15(17)11-20-23)21-8-4-10-25-16(12-21)13-22-9-3-7-19-22/h1-3,5-7,9,11,16H,4,8,10,12-14H2.
What are the key properties of 2-indazol-1-yl-1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
2-indazol-1-yl-1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone has a molecular weight of 339.40 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-indazol-1-yl-1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone is sourced from PubChem (CID 86285054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).