1-[6-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-methylphenyl)ethanone

C19H26N4O — CID 131694577

IUPAC1-[6-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-methylphenyl)ethanone
SMILESCc1ccccc1CC(=O)N1Cc2ccnn2CCC1CN(C)C
InChIInChI=1S/C19H26N4O/c1-15-6-4-5-7-16(15)12-19(24)22-14-18-8-10-20-23(18)11-9-17(22)13-21(2)3/h4-8,10,17H,9,11-14H2,1-3H3
InChIKeyGNODTPHMLJPHNB-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.10
Rot. Bonds4

About 1-[6-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-methylphenyl)ethanone

1-[6-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-methylphenyl)ethanone (PubChem CID 131694577) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-[6-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[6-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-methylphenyl)ethanone
PubChem CID131694577
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name1-[6-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-methylphenyl)ethanone
SMILESCc1ccccc1CC(=O)N1Cc2ccnn2CCC1CN(C)C
InChIInChI=1S/C19H26N4O/c1-15-6-4-5-7-16(15)12-19(24)22-14-18-8-10-20-23(18)11-9-17(22)13-21(2)3/h4-8,10,17H,9,11-14H2,1-3H3
InChIKeyGNODTPHMLJPHNB-UHFFFAOYSA-N
XLogP2.10
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[6-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 131695062
1-[5-(1H-indol-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]-N,N-dimethylmethanamine
CID 131695390
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-(2-hydroxyphenyl)ethanone
CID 80740437
1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(dimethylamino)ethanone
CID 131696096
N-[(5-propanoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl)methyl]methanesulfonamide
CID 131695319
1-(2-ethylpyrrolidin-1-yl)-2-(2-methylphenyl)ethanone
CID 110671107
2-(2-methylphenyl)-1-(2-methylpyrrolidin-1-yl)ethanone
CID 110728198
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-methylphenyl)ethanone
CID 115269778
1-(4-aminopiperidin-1-yl)-2-(2-methylphenyl)ethanone;hydrochloride
CID 119164426
2-[(2S)-1-[2-(2-methylphenyl)acetyl]piperidin-2-yl]acetamide
CID 95293984
3-(dimethylamino)-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110666193
1-[3-[(dimethylamino)methyl]morpholin-4-yl]-2-naphthalen-1-ylethanone
CID 71785974

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-methylphenyl)ethanone?
The IUPAC name of 1-[6-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-methylphenyl)ethanone (CID 131694577) is 1-[6-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-methylphenyl)ethanone.
What is the SMILES notation for 1-[6-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-methylphenyl)ethanone?
The canonical SMILES for 1-[6-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-methylphenyl)ethanone is Cc1ccccc1CC(=O)N1Cc2ccnn2CCC1CN(C)C.
What is the InChIKey of 1-[6-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-methylphenyl)ethanone?
The InChIKey is GNODTPHMLJPHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O/c1-15-6-4-5-7-16(15)12-19(24)22-14-18-8-10-20-23(18)11-9-17(22)13-21(2)3/h4-8,10,17H,9,11-14H2,1-3H3.
What are the key properties of 1-[6-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-methylphenyl)ethanone?
1-[6-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-methylphenyl)ethanone has a molecular weight of 326.44 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-methylphenyl)ethanone is sourced from PubChem (CID 131694577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).