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

C14H24N6 — CID 63752216

IUPAC5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-dimethylpyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1N1CCCN2CCCC2C1
InChIInChI=1S/C14H24N6/c1-10-12(13(15)16)14(18(2)17-10)20-8-4-7-19-6-3-5-11(19)9-20/h11H,3-9H2,1-2H3,(H3,15,16)
InChIKeyBFYXBSLSOAJJKZ-UHFFFAOYSA-N
MW276.39 g/mol
LogP0.69
Rot. Bonds2

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

5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-dimethylpyrazole-4-carboximidamide (PubChem CID 63752216) has the molecular formula C14H24N6 and a molecular weight of 276.39 g/mol. Its IUPAC name is 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-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)-1,3-dimethylpyrazole-4-carboximidamide
PubChem CID63752216
Molecular FormulaC14H24N6
Molecular Weight276.39 g/mol
Exact Mass276.21
IUPAC Name5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-dimethylpyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1N1CCCN2CCCC2C1
InChIInChI=1S/C14H24N6/c1-10-12(13(15)16)14(18(2)17-10)20-8-4-7-19-6-3-5-11(19)9-20/h11H,3-9H2,1-2H3,(H3,15,16)
InChIKeyBFYXBSLSOAJJKZ-UHFFFAOYSA-N
XLogP0.69
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-5-(3-methylpiperidin-1-yl)pyrazole-4-carboximidamide
CID 63752202
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
5-(4-cyclopropylpiperazin-1-yl)-1,3-dimethylpyrazole-4-carboximidamide
CID 55243294
5-(3-hydroxypyrrolidin-1-yl)-1,3-dimethylpyrazole-4-carboximidamide
CID 63751371
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboximidamide
CID 63751199
1,3-dimethyl-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrazole-4-carboxylic acid
CID 63170699
1,3-dimethyl-5-(2-methylpyrrolidin-1-yl)pyrazole-4-carboximidamide
CID 63751697
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5,6-dimethylpyridazine-4-carboximidamide
CID 79938613
5-[4-(1-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carboximidamide
CID 106836120
5-(2-cyclopentylpyrrolidin-1-yl)-1,3-dimethylpyrazole-4-carboximidamide
CID 63751873
5-[2-(hydroxymethyl)morpholin-4-yl]-1,3-dimethylpyrazole-4-carboximidamide
CID 81203422
5-(2,2-dimethylpyrrolidin-1-yl)-1,3-dimethylpyrazole-4-carboximidamide
CID 55241171

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)-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)-1,3-dimethylpyrazole-4-carboximidamide (CID 63752216) is 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-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)-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)-1,3-dimethylpyrazole-4-carboximidamide is [H]/N=C(\N)c1c(C)nn(C)c1N1CCCN2CCCC2C1.
What is the InChIKey of 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-dimethylpyrazole-4-carboximidamide?
The InChIKey is BFYXBSLSOAJJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6/c1-10-12(13(15)16)14(18(2)17-10)20-8-4-7-19-6-3-5-11(19)9-20/h11H,3-9H2,1-2H3,(H3,15,16).
What are the key properties of 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-dimethylpyrazole-4-carboximidamide?
5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-dimethylpyrazole-4-carboximidamide has a molecular weight of 276.39 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 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)-1,3-dimethylpyrazole-4-carboximidamide is sourced from PubChem (CID 63752216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).