[1-(2-methylpropyl)pyrazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone

C16H23N5O2 — CID 86806178

IUPAC[1-(2-methylpropyl)pyrazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
SMILESCC(C)Cn1cc(C(=O)N2CCCCCC2c2ncon2)cn1
InChIInChI=1S/C16H23N5O2/c1-12(2)9-20-10-13(8-18-20)16(22)21-7-5-3-4-6-14(21)15-17-11-23-19-15/h8,10-12,14H,3-7,9H2,1-2H3
InChIKeyWMLJBDRTFYHHST-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.68
Rot. Bonds4

About [1-(2-methylpropyl)pyrazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone

[1-(2-methylpropyl)pyrazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone (PubChem CID 86806178) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is [1-(2-methylpropyl)pyrazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-methylpropyl)pyrazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
PubChem CID86806178
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name[1-(2-methylpropyl)pyrazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
SMILESCC(C)Cn1cc(C(=O)N2CCCCCC2c2ncon2)cn1
InChIInChI=1S/C16H23N5O2/c1-12(2)9-20-10-13(8-18-20)16(22)21-7-5-3-4-6-14(21)15-17-11-23-19-15/h8,10-12,14H,3-7,9H2,1-2H3
InChIKeyWMLJBDRTFYHHST-UHFFFAOYSA-N
XLogP2.68
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]propan-1-one
CID 166211162
N,N-dimethyl-2-(1,2,4-oxadiazol-3-yl)azepane-1-carboxamide
CID 91650313
[2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 167948922
(3,5-dimethylfuran-2-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 99778689
(4-methylpiperazin-1-yl)-[1-[1-(2-methylpropyl)pyrazole-4-carbonyl]pyrrolidin-2-yl]methanone
CID 86786556
(3-chlorophenyl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 124617199
[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone
CID 99828297
[(2R)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 125142071
(3-cyclopropyl-4-methoxyphenyl)-[(2R)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 125139175
(3-methylbenzotriazol-5-yl)-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 86806177
[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 99828604
3-cyclopropyl-3-methyl-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]butan-1-one
CID 129344872

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylpropyl)pyrazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
The IUPAC name of [1-(2-methylpropyl)pyrazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone (CID 86806178) is [1-(2-methylpropyl)pyrazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone.
What is the SMILES notation for [1-(2-methylpropyl)pyrazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
The canonical SMILES for [1-(2-methylpropyl)pyrazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone is CC(C)Cn1cc(C(=O)N2CCCCCC2c2ncon2)cn1.
What is the InChIKey of [1-(2-methylpropyl)pyrazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
The InChIKey is WMLJBDRTFYHHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-12(2)9-20-10-13(8-18-20)16(22)21-7-5-3-4-6-14(21)15-17-11-23-19-15/h8,10-12,14H,3-7,9H2,1-2H3.
What are the key properties of [1-(2-methylpropyl)pyrazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
[1-(2-methylpropyl)pyrazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone has a molecular weight of 317.39 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylpropyl)pyrazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone is sourced from PubChem (CID 86806178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).