(1-ethylpyrazol-3-yl)-[(6R)-6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone

C16H21N5O2 — CID 125022855

IUPAC(1-ethylpyrazol-3-yl)-[(6R)-6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCCn1ccc(C(=O)N2CCOC[C@H](Cc3cnccn3)C2)n1
InChIInChI=1S/C16H21N5O2/c1-2-21-6-3-15(19-21)16(22)20-7-8-23-12-13(11-20)9-14-10-17-4-5-18-14/h3-6,10,13H,2,7-9,11-12H2,1H3/t13-/m1/s1
InChIKeyYTMVUZZEALBVPO-CYBMUJFWSA-N
MW315.38 g/mol
LogP1.02
Rot. Bonds4

About (1-ethylpyrazol-3-yl)-[(6R)-6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone

(1-ethylpyrazol-3-yl)-[(6R)-6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 125022855) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is (1-ethylpyrazol-3-yl)-[(6R)-6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(1-ethylpyrazol-3-yl)-[(6R)-6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID125022855
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name(1-ethylpyrazol-3-yl)-[(6R)-6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCCn1ccc(C(=O)N2CCOC[C@H](Cc3cnccn3)C2)n1
InChIInChI=1S/C16H21N5O2/c1-2-21-6-3-15(19-21)16(22)20-7-8-23-12-13(11-20)9-14-10-17-4-5-18-14/h3-6,10,13H,2,7-9,11-12H2,1H3/t13-/m1/s1
InChIKeyYTMVUZZEALBVPO-CYBMUJFWSA-N
XLogP1.02
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-propan-2-ylpyrimidin-5-yl)-[(6R)-6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124950185
4-[[(6S)-4-(1-propylpyrazole-3-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137149661
[(6S)-6-[[5-(methylamino)pyrazin-2-yl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-3-yl)methanone
CID 95848046
pyrazin-2-yl-[6-(pyridin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 102604258
2-(2-methyl-1,3-thiazol-4-yl)-1-[6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 127245622
(1-propylpyrazol-3-yl)-[(2R)-2-pyrazin-2-ylmorpholin-4-yl]methanone
CID 124955626
[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone
CID 124962566
(1-ethylpyrazol-3-yl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 35763373
(6-methyl-2-pyridinyl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 95848128
pyridin-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 95848103
(3,5-dimethylpiperidin-1-yl)-(1-ethylpyrazol-3-yl)methanone
CID 56725198
[6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone
CID 110111511

Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-3-yl)-[(6R)-6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (1-ethylpyrazol-3-yl)-[(6R)-6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 125022855) is (1-ethylpyrazol-3-yl)-[(6R)-6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (1-ethylpyrazol-3-yl)-[(6R)-6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (1-ethylpyrazol-3-yl)-[(6R)-6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone is CCn1ccc(C(=O)N2CCOC[C@H](Cc3cnccn3)C2)n1.
What is the InChIKey of (1-ethylpyrazol-3-yl)-[(6R)-6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is YTMVUZZEALBVPO-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-2-21-6-3-15(19-21)16(22)20-7-8-23-12-13(11-20)9-14-10-17-4-5-18-14/h3-6,10,13H,2,7-9,11-12H2,1H3/t13-/m1/s1.
What are the key properties of (1-ethylpyrazol-3-yl)-[(6R)-6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(1-ethylpyrazol-3-yl)-[(6R)-6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 315.38 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-3-yl)-[(6R)-6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 125022855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).