5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile

C14H21N5O — CID 79071193

IUPAC5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCC2CN3CCCC3CO2)c1C#N
InChIInChI=1S/C14H21N5O/c1-10-13(6-15)14(18(2)17-10)16-7-12-8-19-5-3-4-11(19)9-20-12/h11-12,16H,3-5,7-9H2,1-2H3
InChIKeyVUZXTBCWCZGEHV-UHFFFAOYSA-N
MW275.36 g/mol
LogP0.88
Rot. Bonds3

About 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile

5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 79071193) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID79071193
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCC2CN3CCCC3CO2)c1C#N
InChIInChI=1S/C14H21N5O/c1-10-13(6-15)14(18(2)17-10)16-7-12-8-19-5-3-4-11(19)9-20-12/h11-12,16H,3-5,7-9H2,1-2H3
InChIKeyVUZXTBCWCZGEHV-UHFFFAOYSA-N
XLogP0.88
TPSA66.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile with MolForge

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Related Compounds

5-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-1,3-dimethylpyrazole-4-carbonitrile
CID 63757160
1,3-dimethyl-5-[(1-methylpiperidin-3-yl)methylamino]pyrazole-4-carbonitrile
CID 63757336
5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 63757163
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)pyridine-2-carbonitrile
CID 79071619
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4,6-dimethylpyrimidin-2-amine
CID 79071229
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-2,2-dimethylbutanenitrile
CID 79082861
4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-3-methylbenzonitrile
CID 114480507
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952988
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-amino-4,5-dimethylpyrrole-3-carbonitrile
CID 79071070
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4,4-dimethylpentanenitrile
CID 115653464
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-2-chlorobenzonitrile
CID 79071928
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]methanamine
CID 79082651

Frequently Asked Questions

What is the IUPAC name of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile (CID 79071193) is 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(NCC2CN3CCCC3CO2)c1C#N.
What is the InChIKey of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is VUZXTBCWCZGEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O/c1-10-13(6-15)14(18(2)17-10)16-7-12-8-19-5-3-4-11(19)9-20-12/h11-12,16H,3-5,7-9H2,1-2H3.
What are the key properties of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile?
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 275.36 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 79071193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).