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

C19H26N4O — CID 124813877

IUPAC[(7S)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)N2Cc3ccnn3C[C@@H](CN(C)C)C2)cc1
InChIInChI=1S/C19H26N4O/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/h5-10,16H,4,11-14H2,1-3H3/t16-/m0/s1
InChIKeyDICUMVKSFWQFPI-INIZCTEOSA-N
MW326.44 g/mol
LogP2.28
Rot. Bonds4

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

[(7S)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone (PubChem CID 124813877) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is [(7S)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone.

Molecular Properties

Compound Name[(7S)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone
PubChem CID124813877
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name[(7S)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)N2Cc3ccnn3C[C@@H](CN(C)C)C2)cc1
InChIInChI=1S/C19H26N4O/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/h5-10,16H,4,11-14H2,1-3H3/t16-/m0/s1
InChIKeyDICUMVKSFWQFPI-INIZCTEOSA-N
XLogP2.28
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[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
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
1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethoxyethanone
CID 133140467
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
N-[[(7R)-5-(furan-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]methanesulfonamide
CID 124782709
1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-fluorophenyl)ethanone
CID 131642486
3-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]benzonitrile
CID 134076154
[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 32770513
[(7S)-7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyrrolidin-1-ylmethanone
CID 97463423
[(7S)-7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97463361
4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 119101443

Frequently Asked Questions

What is the IUPAC name of [(7S)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone?
The IUPAC name of [(7S)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone (CID 124813877) is [(7S)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone.
What is the SMILES notation for [(7S)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone?
The canonical SMILES for [(7S)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone is CCc1ccc(C(=O)N2Cc3ccnn3C[C@@H](CN(C)C)C2)cc1.
What is the InChIKey of [(7S)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone?
The InChIKey is DICUMVKSFWQFPI-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26N4O/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/h5-10,16H,4,11-14H2,1-3H3/t16-/m0/s1.
What are the key properties of [(7S)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone?
[(7S)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone has a molecular weight of 326.44 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone is sourced from PubChem (CID 124813877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).