1-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-[(2-methylpyrazol-3-yl)methoxy]ethanone

C19H24N4O2 — CID 132971574

IUPAC1-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-[(2-methylpyrazol-3-yl)methoxy]ethanone
SMILESCn1nccc1COCC(=O)N1CC2CCCN2Cc2ccccc21
InChIInChI=1S/C19H24N4O2/c1-21-17(8-9-20-21)13-25-14-19(24)23-12-16-6-4-10-22(16)11-15-5-2-3-7-18(15)23/h2-3,5,7-9,16H,4,6,10-14H2,1H3
InChIKeyJIIXQBVGZOCIBP-UHFFFAOYSA-N
MW340.43 g/mol
LogP1.95
Rot. Bonds4

About 1-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-[(2-methylpyrazol-3-yl)methoxy]ethanone

1-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-[(2-methylpyrazol-3-yl)methoxy]ethanone (PubChem CID 132971574) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 1-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-[(2-methylpyrazol-3-yl)methoxy]ethanone.

Molecular Properties

Compound Name1-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-[(2-methylpyrazol-3-yl)methoxy]ethanone
PubChem CID132971574
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name1-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-[(2-methylpyrazol-3-yl)methoxy]ethanone
SMILESCn1nccc1COCC(=O)N1CC2CCCN2Cc2ccccc21
InChIInChI=1S/C19H24N4O2/c1-21-17(8-9-20-21)13-25-14-19(24)23-12-16-6-4-10-22(16)11-15-5-2-3-7-18(15)23/h2-3,5,7-9,16H,4,6,10-14H2,1H3
InChIKeyJIIXQBVGZOCIBP-UHFFFAOYSA-N
XLogP1.95
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-[(2-methylpyrazol-3-yl)methoxy]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-4-prop-2-enoxybutan-1-one
CID 96519753
1-(18-methyl-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 175655563
1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-[(2R)-oxan-2-yl]ethanone
CID 99848700
1-[(2R)-2-tert-butylpyrrolidin-1-yl]-2-[(2-methylpyrazol-3-yl)methoxy]ethanone
CID 124880260
[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-ethyl-2-pyridinyl)methanone
CID 124614844
(2R)-1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-(3-methylbutoxy)propan-1-one
CID 95586430
(2S)-1-[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-(3-methylbutoxy)propan-1-one
CID 95586428
6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[5-(dimethylamino)pyrazin-2-yl]methanone
CID 138052441
2-[3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenoxy]acetamide
CID 126775093
3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-N,N-dimethylbenzamide
CID 126782360
1-[18-(3-methylbutyl)-3-(2-methylpyrazole-3-carbonyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 110071534
1-[3-cyclohexyl-18-(2-methoxyacetyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 110073019

Frequently Asked Questions

What is the IUPAC name of 1-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-[(2-methylpyrazol-3-yl)methoxy]ethanone?
The IUPAC name of 1-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-[(2-methylpyrazol-3-yl)methoxy]ethanone (CID 132971574) is 1-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-[(2-methylpyrazol-3-yl)methoxy]ethanone.
What is the SMILES notation for 1-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-[(2-methylpyrazol-3-yl)methoxy]ethanone?
The canonical SMILES for 1-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-[(2-methylpyrazol-3-yl)methoxy]ethanone is Cn1nccc1COCC(=O)N1CC2CCCN2Cc2ccccc21.
What is the InChIKey of 1-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-[(2-methylpyrazol-3-yl)methoxy]ethanone?
The InChIKey is JIIXQBVGZOCIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-21-17(8-9-20-21)13-25-14-19(24)23-12-16-6-4-10-22(16)11-15-5-2-3-7-18(15)23/h2-3,5,7-9,16H,4,6,10-14H2,1H3.
What are the key properties of 1-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-[(2-methylpyrazol-3-yl)methoxy]ethanone?
1-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-[(2-methylpyrazol-3-yl)methoxy]ethanone has a molecular weight of 340.43 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-[(2-methylpyrazol-3-yl)methoxy]ethanone is sourced from PubChem (CID 132971574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).