1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(dimethylamino)ethanone

C16H25F2N5O — CID 131696096

IUPAC1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1Cc2ccnn2CCC1CN1CCC(F)(F)C1
InChIInChI=1S/C16H25F2N5O/c1-20(2)11-15(24)22-10-14-3-6-19-23(14)7-4-13(22)9-21-8-5-16(17,18)12-21/h3,6,13H,4-5,7-12H2,1-2H3
InChIKeyZTXKCKIDLGLIME-UHFFFAOYSA-N
MW341.41 g/mol
LogP0.89
Rot. Bonds4

About 1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(dimethylamino)ethanone

1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(dimethylamino)ethanone (PubChem CID 131696096) has the molecular formula C16H25F2N5O and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(dimethylamino)ethanone
PubChem CID131696096
Molecular FormulaC16H25F2N5O
Molecular Weight341.41 g/mol
Exact Mass341.20
IUPAC Name1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1Cc2ccnn2CCC1CN1CCC(F)(F)C1
InChIInChI=1S/C16H25F2N5O/c1-20(2)11-15(24)22-10-14-3-6-19-23(14)7-4-13(22)9-21-8-5-16(17,18)12-21/h3,6,13H,4-5,7-12H2,1-2H3
InChIKeyZTXKCKIDLGLIME-UHFFFAOYSA-N
XLogP0.89
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(dimethylamino)ethanone with MolForge

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Related Compounds

1-Pyrrolidin-1-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 39891875
N,N-dimethyl-2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]acetamide
CID 39948535
n-(2-Cyanoethyl)-N-methyl-2-(3-(trifluoromethyl)-1h-pyrazol-1-yl)acetamide
CID 53527215
2-[4-[(1-Propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 71930857
(2S)-N,N-dimethyl-1,4-bis[(1-methylpyrazol-3-yl)methyl]piperazine-2-carboxamide
CID 97251596
N-[2-(dimethylamino)ethyl]-N-propan-2-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 99815969
1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-4-(pyrrolidin-1-ylsulfonyl)-1,4-diazepane
CID 118786204
(3S)-3-ethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,4-diazepan-2-one
CID 136587005
1-(2-Methylpropyl)-4-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]piperazin-2-one
CID 137992391
N,N-dimethyl-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 53515251
N,N-dimethyl-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 116621379
4,4-Difluoro-6-methyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one
CID 177921297

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 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) is 1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(dimethylamino)ethanone is CN(C)CC(=O)N1Cc2ccnn2CCC1CN1CCC(F)(F)C1.
What is the InChIKey of 1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(dimethylamino)ethanone?
The InChIKey is ZTXKCKIDLGLIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N5O/c1-20(2)11-15(24)22-10-14-3-6-19-23(14)7-4-13(22)9-21-8-5-16(17,18)12-21/h3,6,13H,4-5,7-12H2,1-2H3.
What are the key properties of 1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(dimethylamino)ethanone?
1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(dimethylamino)ethanone has a molecular weight of 341.41 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 131696096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).