2-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C14H24N4O — CID 79939617

IUPAC2-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOCCn1cc(N2CCCN3CCCC3C2)cn1
InChIInChI=1S/C14H24N4O/c1-19-9-8-18-12-14(10-15-18)17-7-3-6-16-5-2-4-13(16)11-17/h10,12-13H,2-9,11H2,1H3
InChIKeyXYVFOOOWQAICQI-UHFFFAOYSA-N
MW264.37 g/mol
LogP1.20
Rot. Bonds4

About 2-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 79939617) has the molecular formula C14H24N4O and a molecular weight of 264.37 g/mol. Its IUPAC name is 2-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID79939617
Molecular FormulaC14H24N4O
Molecular Weight264.37 g/mol
Exact Mass264.20
IUPAC Name2-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOCCn1cc(N2CCCN3CCCC3C2)cn1
InChIInChI=1S/C14H24N4O/c1-19-9-8-18-12-14(10-15-18)17-7-3-6-16-5-2-4-13(16)11-17/h10,12-13H,2-9,11H2,1H3
InChIKeyXYVFOOOWQAICQI-UHFFFAOYSA-N
XLogP1.20
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-propyl-1,4-diazepane
CID 64944621
2-(1-methylpyrazol-4-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79928912
8-[1-(2-methoxyethyl)pyrazol-4-yl]-8-azabicyclo[3.2.1]octan-3-one
CID 62740150
4-cyclopropyl-1-(2-methoxyethyl)pyrazole
CID 170573805
N-cyclopentyl-1-[1-(2-methoxyethyl)pyrazol-4-yl]imidazol-2-amine
CID 106567620
1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]propan-1-one
CID 115938998
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-(2-methoxyethyl)ethanamine
CID 55165795
(3S)-1-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoyl]piperidine-3-carboxylic acid
CID 81118704
N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazol-5-yl]methyl]-2-methoxyethanamine
CID 79936936
2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]imidazol-4-yl]piperidine
CID 114705114
2-(4-chlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939590
1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-1,4-diazepane-2,5-dione
CID 64966163

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 79939617) is 2-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is COCCn1cc(N2CCCN3CCCC3C2)cn1.
What is the InChIKey of 2-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is XYVFOOOWQAICQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O/c1-19-9-8-18-12-14(10-15-18)17-7-3-6-16-5-2-4-13(16)11-17/h10,12-13H,2-9,11H2,1H3.
What are the key properties of 2-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 264.37 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 79939617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).