(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone

C16H18N6O2 — CID 99828566

IUPAC(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
SMILESCc1ccn2ncc(C(=O)N3CCCCC[C@H]3c3ncon3)c2n1
InChIInChI=1S/C16H18N6O2/c1-11-6-8-22-15(19-11)12(9-18-22)16(23)21-7-4-2-3-5-13(21)14-17-10-24-20-14/h6,8-10,13H,2-5,7H2,1H3/t13-/m0/s1
InChIKeyJXADMGXLHGGAPF-ZDUSSCGKSA-N
MW326.36 g/mol
LogP2.18
Rot. Bonds2

About (5-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone

(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone (PubChem CID 99828566) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is (5-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
PubChem CID99828566
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
SMILESCc1ccn2ncc(C(=O)N3CCCCC[C@H]3c3ncon3)c2n1
InChIInChI=1S/C16H18N6O2/c1-11-6-8-22-15(19-11)12(9-18-22)16(23)21-7-4-2-3-5-13(21)14-17-10-24-20-14/h6,8-10,13H,2-5,7H2,1H3/t13-/m0/s1
InChIKeyJXADMGXLHGGAPF-ZDUSSCGKSA-N
XLogP2.18
TPSA89.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 128969759
[2-(aminomethyl)piperidin-1-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 119467896
[(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
(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95978525
[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 95326216
(3,5-dimethylfuran-2-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 99778689
(5-methylfuro[3,2-b]pyridin-2-yl)-[2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 138996158
(3S)-1-(5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidine-3-carboxylic acid
CID 119173783
N,N-dimethyl-2-(1,2,4-oxadiazol-3-yl)azepane-1-carboxamide
CID 91650313
pyrazolo[1,5-a]pyrimidin-3-yl-(2-pyrazolo[1,5-a]pyrimidin-5-ylpiperidin-1-yl)methanone
CID 110118394
[(2R)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 125142071
1-[2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]propan-1-one
CID 166211162

Frequently Asked Questions

What is the IUPAC name of (5-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
The IUPAC name of (5-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone (CID 99828566) is (5-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone.
What is the SMILES notation for (5-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
The canonical SMILES for (5-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone is Cc1ccn2ncc(C(=O)N3CCCCC[C@H]3c3ncon3)c2n1.
What is the InChIKey of (5-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
The InChIKey is JXADMGXLHGGAPF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N6O2/c1-11-6-8-22-15(19-11)12(9-18-22)16(23)21-7-4-2-3-5-13(21)14-17-10-24-20-14/h6,8-10,13H,2-5,7H2,1H3/t13-/m0/s1.
What are the key properties of (5-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone has a molecular weight of 326.36 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone is sourced from PubChem (CID 99828566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).