pyrrolidin-1-yl-[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanone

C17H22N4OS — CID 118745755

IUPACpyrrolidin-1-yl-[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanone
SMILESO=C(C1CN(Cc2ccsc2)Cc2ccnn2C1)N1CCCC1
InChIInChI=1S/C17H22N4OS/c22-17(20-6-1-2-7-20)15-10-19(9-14-4-8-23-13-14)12-16-3-5-18-21(16)11-15/h3-5,8,13,15H,1-2,6-7,9-12H2
InChIKeyQAILZMSCZFKKNH-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.20
Rot. Bonds3

About pyrrolidin-1-yl-[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanone

pyrrolidin-1-yl-[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanone (PubChem CID 118745755) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is pyrrolidin-1-yl-[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanone
PubChem CID118745755
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Namepyrrolidin-1-yl-[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanone
SMILESO=C(C1CN(Cc2ccsc2)Cc2ccnn2C1)N1CCCC1
InChIInChI=1S/C17H22N4OS/c22-17(20-6-1-2-7-20)15-10-19(9-14-4-8-23-13-14)12-16-3-5-18-21(16)11-15/h3-5,8,13,15H,1-2,6-7,9-12H2
InChIKeyQAILZMSCZFKKNH-UHFFFAOYSA-N
XLogP2.20
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide
CID 118742858
N-[[5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]methyl]pyrrolidine-1-carboxamide
CID 131678553
morpholin-4-yl-[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanone
CID 134076130
[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 47030913
1,1-dimethyl-3-[[5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]methyl]urea
CID 131677884
N,N-dimethyl-2-[(7S)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]acetamide
CID 124801276
(3-aminocyclopentyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 66008131
1-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone
CID 118744986
N-[[(7R)-5-(2-thiophen-3-ylacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]methanesulfonamide
CID 124782118
1-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone
CID 131662545
N,N-dimethyl-2-[5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethanamine
CID 133136960
1-[(4-chlorophenyl)methyl]-4-[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 23854510

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanone?
The IUPAC name of pyrrolidin-1-yl-[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanone (CID 118745755) is pyrrolidin-1-yl-[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanone.
What is the SMILES notation for pyrrolidin-1-yl-[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanone?
The canonical SMILES for pyrrolidin-1-yl-[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanone is O=C(C1CN(Cc2ccsc2)Cc2ccnn2C1)N1CCCC1.
What is the InChIKey of pyrrolidin-1-yl-[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanone?
The InChIKey is QAILZMSCZFKKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c22-17(20-6-1-2-7-20)15-10-19(9-14-4-8-23-13-14)12-16-3-5-18-21(16)11-15/h3-5,8,13,15H,1-2,6-7,9-12H2.
What are the key properties of pyrrolidin-1-yl-[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanone?
pyrrolidin-1-yl-[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanone has a molecular weight of 330.46 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanone is sourced from PubChem (CID 118745755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).