1-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C22H25F3N4O5 — CID 155843696

IUPAC1-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCCN1CC1CN(Cc2ccc3c(c2)OCO3)Cc2ccnn2C1
InChIInChI=1S/C20H24N4O3.C2HF3O2/c25-20-2-1-7-23(20)11-16-10-22(13-17-5-6-21-24(17)12-16)9-15-3-4-18-19(8-15)27-14-26-18;3-2(4,5)1(6)7/h3-6,8,16H,1-2,7,9-14H2;(H,6,7)
InChIKeyJMWUKDPZUIEYCG-UHFFFAOYSA-N
MW482.46 g/mol
LogP2.50
Rot. Bonds4

About 1-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

1-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155843696) has the molecular formula C22H25F3N4O5 and a molecular weight of 482.46 g/mol. Its IUPAC name is 1-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID155843696
Molecular FormulaC22H25F3N4O5
Molecular Weight482.46 g/mol
Exact Mass482.18
IUPAC Name1-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCCN1CC1CN(Cc2ccc3c(c2)OCO3)Cc2ccnn2C1
InChIInChI=1S/C20H24N4O3.C2HF3O2/c25-20-2-1-7-23(20)11-16-10-22(13-17-5-6-21-24(17)12-16)9-15-3-4-18-19(8-15)27-14-26-18;3-2(4,5)1(6)7/h3-6,8,16H,1-2,7,9-14H2;(H,6,7)
InChIKeyJMWUKDPZUIEYCG-UHFFFAOYSA-N
XLogP2.50
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrrolidin-2-one
CID 131660538
N-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 155834115
N-[[(7R)-5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide
CID 124789770
1-[[8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155831111
2-[5-(1,3-benzodioxol-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155847601
5-[(2,5-dimethylpyrazol-3-yl)methyl]-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155839991
1-[2-[5-[(1-methylpyrazol-4-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155844408
1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 47050188
(7R)-5-[(3,4-difluorophenyl)methyl]-7-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 124781866
7-(cyclopropylmethoxymethyl)-5-[(3-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155828028
7-(pyrrolidin-1-ylmethyl)-5-(quinolin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
CID 155852240
5-(1,3-benzodioxol-5-ylmethyl)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 131661299

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 155843696) is 1-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCCN1CC1CN(Cc2ccc3c(c2)OCO3)Cc2ccnn2C1.
What is the InChIKey of 1-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is JMWUKDPZUIEYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3.C2HF3O2/c25-20-2-1-7-23(20)11-16-10-22(13-17-5-6-21-24(17)12-16)9-15-3-4-18-19(8-15)27-14-26-18;3-2(4,5)1(6)7/h3-6,8,16H,1-2,7,9-14H2;(H,6,7).
What are the key properties of 1-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
1-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 482.46 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).