(5-amino-1H-pyrazol-4-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone

C12H19N5O — CID 63155138

IUPAC(5-amino-1H-pyrazol-4-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
SMILESNc1[nH]ncc1C(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C12H19N5O/c13-11-10(7-14-15-11)12(18)17-6-2-5-16-4-1-3-9(16)8-17/h7,9H,1-6,8H2,(H3,13,14,15)
InChIKeyJXMIPDYTRNDMJO-UHFFFAOYSA-N
MW249.32 g/mol
LogP0.30
Rot. Bonds1

About (5-amino-1H-pyrazol-4-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone

(5-amino-1H-pyrazol-4-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone (PubChem CID 63155138) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is (5-amino-1H-pyrazol-4-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone.

Molecular Properties

Compound Name(5-amino-1H-pyrazol-4-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
PubChem CID63155138
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name(5-amino-1H-pyrazol-4-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
SMILESNc1[nH]ncc1C(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C12H19N5O/c13-11-10(7-14-15-11)12(18)17-6-2-5-16-4-1-3-9(16)8-17/h7,9H,1-6,8H2,(H3,13,14,15)
InChIKeyJXMIPDYTRNDMJO-UHFFFAOYSA-N
XLogP0.30
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5-amino-1H-pyrazol-4-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone with MolForge

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Related Compounds

(4-amino-1H-pyrazol-5-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 63102325
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]methanone
CID 136533957
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-chloro-3-pyridinyl)methanone
CID 81226844
(5-amino-2,4-dimethylphenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 102705543
(3-amino-2,5-difluorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 107121033
ethyl 4-[1-(5-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
CID 45170473
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2,5-dichloro-4-pyridinyl)methanone
CID 114918468
(5-amino-1H-pyrazol-4-yl)-(1,4-thiazepan-4-yl)methanone
CID 61423629
(5-amino-1H-pyrazol-4-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107224095
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-1H-pyrazol-5-amine
CID 63151051
(5-amino-1H-pyrazol-4-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107405918
(5-amino-1H-pyrazol-4-yl)-(4-ethylpiperidin-1-yl)methanone
CID 61421520

Frequently Asked Questions

What is the IUPAC name of (5-amino-1H-pyrazol-4-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
The IUPAC name of (5-amino-1H-pyrazol-4-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone (CID 63155138) is (5-amino-1H-pyrazol-4-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone.
What is the SMILES notation for (5-amino-1H-pyrazol-4-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
The canonical SMILES for (5-amino-1H-pyrazol-4-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone is Nc1[nH]ncc1C(=O)N1CCCN2CCCC2C1.
What is the InChIKey of (5-amino-1H-pyrazol-4-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
The InChIKey is JXMIPDYTRNDMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c13-11-10(7-14-15-11)12(18)17-6-2-5-16-4-1-3-9(16)8-17/h7,9H,1-6,8H2,(H3,13,14,15).
What are the key properties of (5-amino-1H-pyrazol-4-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
(5-amino-1H-pyrazol-4-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone has a molecular weight of 249.32 g/mol, XLogP of 0.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1H-pyrazol-4-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone is sourced from PubChem (CID 63155138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).