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

C24H30N4O2 — CID 53186393

IUPAC4-[[2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline
SMILESCOc1ccc(-c2cc3n(n2)CCCN(Cc2ccc(N(C)C)cc2)C3)cc1OC
InChIInChI=1S/C24H30N4O2/c1-26(2)20-9-6-18(7-10-20)16-27-12-5-13-28-21(17-27)15-22(25-28)19-8-11-23(29-3)24(14-19)30-4/h6-11,14-15H,5,12-13,16-17H2,1-4H3
InChIKeyCAQCZDPEGVGMKO-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.04
Rot. Bonds6

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

4-[[2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline (PubChem CID 53186393) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-[[2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline
PubChem CID53186393
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name4-[[2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline
SMILESCOc1ccc(-c2cc3n(n2)CCCN(Cc2ccc(N(C)C)cc2)C3)cc1OC
InChIInChI=1S/C24H30N4O2/c1-26(2)20-9-6-18(7-10-20)16-27-12-5-13-28-21(17-27)15-22(25-28)19-8-11-23(29-3)24(14-19)30-4/h6-11,14-15H,5,12-13,16-17H2,1-4H3
InChIKeyCAQCZDPEGVGMKO-UHFFFAOYSA-N
XLogP4.04
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline
CID 53186399
5-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 53186410
2-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 53186333
5-benzyl-2-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 122663123
[2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-fluorophenyl)methanone
CID 53186234
[5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
CID 90650492
5-benzyl-2-(4-bromophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 171367238
N-(3,4-dimethoxyphenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]acetamide
CID 46054543
2-(3,4-dimethoxyphenyl)-1-[5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
CID 59355858
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
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1-methylpyrazol-5-amine
CID 117462074
N-[[5-[(3-ethoxy-4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]propanamide
CID 118767723

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline (CID 53186393) is 4-[[2-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline is COc1ccc(-c2cc3n(n2)CCCN(Cc2ccc(N(C)C)cc2)C3)cc1OC.
What is the InChIKey of 4-[[2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline?
The InChIKey is CAQCZDPEGVGMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-26(2)20-9-6-18(7-10-20)16-27-12-5-13-28-21(17-27)15-22(25-28)19-8-11-23(29-3)24(14-19)30-4/h6-11,14-15H,5,12-13,16-17H2,1-4H3.
What are the key properties of 4-[[2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline?
4-[[2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline has a molecular weight of 406.53 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 53186393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).