[7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid

C21H27F3N4O3 — CID 155827476

IUPAC[7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(C(=O)N2Cc3ccnn3CC(CN(C)C)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O.C2HF3O2/c1-4-15-5-7-17(8-6-15)19(24)22-12-16(11-21(2)3)13-23-18(14-22)9-10-20-23;3-2(4,5)1(6)7/h5-10,16H,4,11-14H2,1-3H3;(H,6,7)
InChIKeyISBPAORCJJUZQG-UHFFFAOYSA-N
MW440.47 g/mol
LogP2.91
Rot. Bonds4

About [7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid

[7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155827476) has the molecular formula C21H27F3N4O3 and a molecular weight of 440.47 g/mol. Its IUPAC name is [7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155827476
Molecular FormulaC21H27F3N4O3
Molecular Weight440.47 g/mol
Exact Mass440.20
IUPAC Name[7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(C(=O)N2Cc3ccnn3CC(CN(C)C)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O.C2HF3O2/c1-4-15-5-7-17(8-6-15)19(24)22-12-16(11-21(2)3)13-23-18(14-22)9-10-20-23;3-2(4,5)1(6)7/h5-10,16H,4,11-14H2,1-3H3;(H,6,7)
InChIKeyISBPAORCJJUZQG-UHFFFAOYSA-N
XLogP2.91
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(7S)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone
CID 124813877
1-[5-[(2,5-dimethylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155844510
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-[(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
furan-3-yl-[7-[(pyridin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 155856093
1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethoxyethanone
CID 133140467
1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-fluorophenyl)ethanone
CID 131642486
1-benzofuran-2-yl-[(7S)-7-[2-(dimethylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 124815305
2-[[5-(cyclopropylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 171693209
[(7S)-7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone
CID 97463321
N-[[(7R)-5-(furan-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]methanesulfonamide
CID 124782709
cyclopent-3-en-1-yl-[7-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155835243

Frequently Asked Questions

What is the IUPAC name of [7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [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) is [7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid is CCc1ccc(C(=O)N2Cc3ccnn3CC(CN(C)C)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ISBPAORCJJUZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O.C2HF3O2/c1-4-15-5-7-17(8-6-15)19(24)22-12-16(11-21(2)3)13-23-18(14-22)9-10-20-23;3-2(4,5)1(6)7/h5-10,16H,4,11-14H2,1-3H3;(H,6,7).
What are the key properties of [7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid?
[7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 440.47 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).