1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-fluorophenyl)ethanone

C20H27FN4O — CID 131642486

IUPAC1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-fluorophenyl)ethanone
SMILESCCN(CC)CC1CN(C(=O)Cc2ccccc2F)Cc2ccnn2C1
InChIInChI=1S/C20H27FN4O/c1-3-23(4-2)12-16-13-24(15-18-9-10-22-25(18)14-16)20(26)11-17-7-5-6-8-19(17)21/h5-10,16H,3-4,11-15H2,1-2H3
InChIKeyQHGGZLUDVRJMGR-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.57
Rot. Bonds6

About 1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-fluorophenyl)ethanone

1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-fluorophenyl)ethanone (PubChem CID 131642486) has the molecular formula C20H27FN4O and a molecular weight of 358.46 g/mol. Its IUPAC name is 1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-fluorophenyl)ethanone
PubChem CID131642486
Molecular FormulaC20H27FN4O
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC Name1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-fluorophenyl)ethanone
SMILESCCN(CC)CC1CN(C(=O)Cc2ccccc2F)Cc2ccnn2C1
InChIInChI=1S/C20H27FN4O/c1-3-23(4-2)12-16-13-24(15-18-9-10-22-25(18)14-16)20(26)11-17-7-5-6-8-19(17)21/h5-10,16H,3-4,11-15H2,1-2H3
InChIKeyQHGGZLUDVRJMGR-UHFFFAOYSA-N
XLogP2.57
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethoxyethanone
CID 133140467
1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-fluoro-2-methoxyphenyl)ethanone
CID 124815563
1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-phenoxypropan-1-one
CID 124818117
1-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone
CID 118744986
[7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155827476
2-(2-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone
CID 110662366
2-(furan-2-yl)-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 133140707
2-ethoxy-1-[(7R)-7-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 97463554
2-methoxy-1-[(7S)-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 97463594
N-[[(7R)-5-(2-thiophen-3-ylacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]methanesulfonamide
CID 124782118
2-(2,3-dihydro-1H-inden-2-yl)-1-(7-methoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone
CID 131648447
2-(diethylamino)-1-[3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]ethanone
CID 56861954

Frequently Asked Questions

What is the IUPAC name of 1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-fluorophenyl)ethanone?
The IUPAC name of 1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-fluorophenyl)ethanone (CID 131642486) is 1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-fluorophenyl)ethanone is CCN(CC)CC1CN(C(=O)Cc2ccccc2F)Cc2ccnn2C1.
What is the InChIKey of 1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-fluorophenyl)ethanone?
The InChIKey is QHGGZLUDVRJMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O/c1-3-23(4-2)12-16-13-24(15-18-9-10-22-25(18)14-16)20(26)11-17-7-5-6-8-19(17)21/h5-10,16H,3-4,11-15H2,1-2H3.
What are the key properties of 1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-fluorophenyl)ethanone?
1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-fluorophenyl)ethanone has a molecular weight of 358.46 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 131642486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).