[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone

C18H27N5O2 — CID 118746052

IUPAC[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCN(C)CCOCC1CN(C(=O)c2cccn2C)Cc2ccnn2C1
InChIInChI=1S/C18H27N5O2/c1-20(2)9-10-25-14-15-11-22(13-16-6-7-19-23(16)12-15)18(24)17-5-4-8-21(17)3/h4-8,15H,9-14H2,1-3H3
InChIKeyNNSIYAKRCFHUIW-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.07
Rot. Bonds6

About [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone

[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 118746052) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID118746052
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCN(C)CCOCC1CN(C(=O)c2cccn2C)Cc2ccnn2C1
InChIInChI=1S/C18H27N5O2/c1-20(2)9-10-25-14-15-11-22(13-16-6-7-19-23(16)12-15)18(24)17-5-4-8-21(17)3/h4-8,15H,9-14H2,1-3H3
InChIKeyNNSIYAKRCFHUIW-UHFFFAOYSA-N
XLogP1.07
TPSA55.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(7S)-7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyrrolidin-1-ylmethanone
CID 97463423
(1-methylpyrrol-2-yl)-[(7R)-7-[2-(oxan-4-ylmethoxy)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 124815853
(1-methylpyrrol-2-yl)-[(7S)-7-[2-(oxan-4-ylmethoxy)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 124815855
N,N-dimethyl-2-[[(7R)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]ethanamine
CID 97463391
3-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]benzonitrile
CID 134076154
1-benzofuran-2-yl-[(7S)-7-[2-(dimethylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 124815305
[(7R)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-pyrrol-2-yl)methanone
CID 97463454
N,N-dimethyl-2-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 171693884
[(7S)-7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97463361
1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-phenoxypropan-1-one
CID 124818117
[(7S)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone
CID 124813877
[(7S)-7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone
CID 97463321

Frequently Asked Questions

What is the IUPAC name of [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone (CID 118746052) is [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone is CN(C)CCOCC1CN(C(=O)c2cccn2C)Cc2ccnn2C1.
What is the InChIKey of [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is NNSIYAKRCFHUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-20(2)9-10-25-14-15-11-22(13-16-6-7-19-23(16)12-15)18(24)17-5-4-8-21(17)3/h4-8,15H,9-14H2,1-3H3.
What are the key properties of [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone?
[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 345.45 g/mol, XLogP of 1.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 118746052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).