(2S)-2-(1-methylpyrazol-4-yl)-1,4-oxazepane

C9H15N3O — CID 96749778

IUPAC(2S)-2-(1-methylpyrazol-4-yl)-1,4-oxazepane
SMILESCn1cc([C@H]2CNCCCO2)cn1
InChIInChI=1S/C9H15N3O/c1-12-7-8(5-11-12)9-6-10-3-2-4-13-9/h5,7,9-10H,2-4,6H2,1H3/t9-/m1/s1
InChIKeyXKOSVJKGGHNPHD-SECBINFHSA-N
MW181.24 g/mol
LogP0.47
Rot. Bonds1

About (2S)-2-(1-methylpyrazol-4-yl)-1,4-oxazepane

(2S)-2-(1-methylpyrazol-4-yl)-1,4-oxazepane (PubChem CID 96749778) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is (2S)-2-(1-methylpyrazol-4-yl)-1,4-oxazepane.

Molecular Properties

Compound Name(2S)-2-(1-methylpyrazol-4-yl)-1,4-oxazepane
PubChem CID96749778
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name(2S)-2-(1-methylpyrazol-4-yl)-1,4-oxazepane
SMILESCn1cc([C@H]2CNCCCO2)cn1
InChIInChI=1S/C9H15N3O/c1-12-7-8(5-11-12)9-6-10-3-2-4-13-9/h5,7,9-10H,2-4,6H2,1H3/t9-/m1/s1
InChIKeyXKOSVJKGGHNPHD-SECBINFHSA-N
XLogP0.47
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;2-(1-methylpyrazol-4-yl)morpholine
CID 177151428
(2S,6R)-2-methyl-6-(1-methylpyrazol-4-yl)morpholine
CID 177322255
2-(2-methylpyrazol-3-yl)-1,4-oxazepane
CID 130791824
1-methyl-4-[(2R)-oxiran-2-yl]pyrazole
CID 83129463
(2R)-4-methyl-2-(1-methylpyrazol-4-yl)morpholine
CID 176675688
1-methyl-4-(3,4,5,6-tetrahydro-2H-pyran-4-id-2-yl)pyrazole;zinc
CID 175423352
4-(4-bromooxan-2-yl)-1-methylpyrazole
CID 157045046
2-(1-methylpyrrol-3-yl)morpholine
CID 82280335
6-bromo-3-(1-methylpyrazol-4-yl)-5-[(2R)-morpholin-2-yl]-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-imine
CID 163821583
2-(3-chloro-4-fluorophenyl)-1,4-oxazepane
CID 43498384
7-(1-methylpyrazol-4-yl)-2-(oxolan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136839709
4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidine;hydrochloride
CID 166561535

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-methylpyrazol-4-yl)-1,4-oxazepane?
The IUPAC name of (2S)-2-(1-methylpyrazol-4-yl)-1,4-oxazepane (CID 96749778) is (2S)-2-(1-methylpyrazol-4-yl)-1,4-oxazepane.
What is the SMILES notation for (2S)-2-(1-methylpyrazol-4-yl)-1,4-oxazepane?
The canonical SMILES for (2S)-2-(1-methylpyrazol-4-yl)-1,4-oxazepane is Cn1cc([C@H]2CNCCCO2)cn1.
What is the InChIKey of (2S)-2-(1-methylpyrazol-4-yl)-1,4-oxazepane?
The InChIKey is XKOSVJKGGHNPHD-SECBINFHSA-N. The full InChI is InChI=1S/C9H15N3O/c1-12-7-8(5-11-12)9-6-10-3-2-4-13-9/h5,7,9-10H,2-4,6H2,1H3/t9-/m1/s1.
What are the key properties of (2S)-2-(1-methylpyrazol-4-yl)-1,4-oxazepane?
(2S)-2-(1-methylpyrazol-4-yl)-1,4-oxazepane has a molecular weight of 181.24 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-methylpyrazol-4-yl)-1,4-oxazepane is sourced from PubChem (CID 96749778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).