5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide

C14H24N6O — CID 76952249

IUPAC5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
SMILESCc1nn(C)c(N2CCCN3CCCC3C2)c1C(N)=NO
InChIInChI=1S/C14H24N6O/c1-10-12(13(15)17-21)14(18(2)16-10)20-8-4-7-19-6-3-5-11(19)9-20/h11,21H,3-9H2,1-2H3,(H2,15,17)
InChIKeyUPUJARWTGURAEO-UHFFFAOYSA-N
MW292.39 g/mol
LogP0.50
Rot. Bonds2

About 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide

5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide (PubChem CID 76952249) has the molecular formula C14H24N6O and a molecular weight of 292.39 g/mol. Its IUPAC name is 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide.

Molecular Properties

Compound Name5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
PubChem CID76952249
Molecular FormulaC14H24N6O
Molecular Weight292.39 g/mol
Exact Mass292.20
IUPAC Name5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
SMILESCc1nn(C)c(N2CCCN3CCCC3C2)c1C(N)=NO
InChIInChI=1S/C14H24N6O/c1-10-12(13(15)17-21)14(18(2)16-10)20-8-4-7-19-6-3-5-11(19)9-20/h11,21H,3-9H2,1-2H3,(H2,15,17)
InChIKeyUPUJARWTGURAEO-UHFFFAOYSA-N
XLogP0.50
TPSA82.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide?
The IUPAC name of 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide (CID 76952249) is 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide.
What is the SMILES notation for 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide?
The canonical SMILES for 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide is Cc1nn(C)c(N2CCCN3CCCC3C2)c1C(N)=NO.
What is the InChIKey of 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide?
The InChIKey is UPUJARWTGURAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O/c1-10-12(13(15)17-21)14(18(2)16-10)20-8-4-7-19-6-3-5-11(19)9-20/h11,21H,3-9H2,1-2H3,(H2,15,17).
What are the key properties of 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide?
5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide has a molecular weight of 292.39 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide is sourced from PubChem (CID 76952249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).