4-[[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline

C23H28N4O — CID 53186399

IUPAC4-[[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline
SMILESCOc1cccc(-c2cc3n(n2)CCCN(Cc2ccc(N(C)C)cc2)C3)c1
InChIInChI=1S/C23H28N4O/c1-25(2)20-10-8-18(9-11-20)16-26-12-5-13-27-21(17-26)15-23(24-27)19-6-4-7-22(14-19)28-3/h4,6-11,14-15H,5,12-13,16-17H2,1-3H3
InChIKeyWETLKMFFIRGBPX-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.03
Rot. Bonds5

About 4-[[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline

4-[[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline (PubChem CID 53186399) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 4-[[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline
PubChem CID53186399
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name4-[[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline
SMILESCOc1cccc(-c2cc3n(n2)CCCN(Cc2ccc(N(C)C)cc2)C3)c1
InChIInChI=1S/C23H28N4O/c1-25(2)20-10-8-18(9-11-20)16-26-12-5-13-27-21(17-26)15-23(24-27)19-6-4-7-22(14-19)28-3/h4,6-11,14-15H,5,12-13,16-17H2,1-3H3
InChIKeyWETLKMFFIRGBPX-UHFFFAOYSA-N
XLogP4.03
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline
CID 53186393
1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methylbutan-1-one
CID 53186268
(1-ethylpyrazol-3-yl)-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 53186279
5-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 53186406
5-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 53186410
2-(3-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 72698971
N,N-dimethyl-1-[5-[(3-pyridin-2-ylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanamine
CID 56892807
4-(3-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,3-thiazole
CID 84570157
5-(3-methoxyphenyl)-1-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazole
CID 70981613
5-benzyl-2-(4-bromophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 171367238
4-[[3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]morpholin-4-yl]methyl]-N,N-dimethylaniline
CID 78151248
12-benzyl-4-(3-methoxyphenyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
CID 18955582

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline (CID 53186399) is 4-[[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline is COc1cccc(-c2cc3n(n2)CCCN(Cc2ccc(N(C)C)cc2)C3)c1.
What is the InChIKey of 4-[[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline?
The InChIKey is WETLKMFFIRGBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O/c1-25(2)20-10-8-18(9-11-20)16-26-12-5-13-27-21(17-26)15-23(24-27)19-6-4-7-22(14-19)28-3/h4,6-11,14-15H,5,12-13,16-17H2,1-3H3.
What are the key properties of 4-[[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline?
4-[[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline has a molecular weight of 376.50 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 53186399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).