3-(3,4-dimethoxyphenyl)-8-(2-hydroxyphenyl)-2-propan-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one

C26H26N4O4 — CID 16584322

IUPAC3-(3,4-dimethoxyphenyl)-8-(2-hydroxyphenyl)-2-propan-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
SMILESCOc1ccc(-c2c(C(C)C)nn3c4c(nnc23)C(=O)CC(c2ccccc2O)C4)cc1OC
InChIInChI=1S/C26H26N4O4/c1-14(2)24-23(15-9-10-21(33-3)22(13-15)34-4)26-28-27-25-18(30(26)29-24)11-16(12-20(25)32)17-7-5-6-8-19(17)31/h5-10,13-14,16,31H,11-12H2,1-4H3
InChIKeyMNKQXDGCAFWBNX-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.55
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-8-(2-hydroxyphenyl)-2-propan-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one

3-(3,4-dimethoxyphenyl)-8-(2-hydroxyphenyl)-2-propan-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one (PubChem CID 16584322) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-8-(2-hydroxyphenyl)-2-propan-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-8-(2-hydroxyphenyl)-2-propan-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
PubChem CID16584322
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name3-(3,4-dimethoxyphenyl)-8-(2-hydroxyphenyl)-2-propan-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
SMILESCOc1ccc(-c2c(C(C)C)nn3c4c(nnc23)C(=O)CC(c2ccccc2O)C4)cc1OC
InChIInChI=1S/C26H26N4O4/c1-14(2)24-23(15-9-10-21(33-3)22(13-15)34-4)26-28-27-25-18(30(26)29-24)11-16(12-20(25)32)17-7-5-6-8-19(17)31/h5-10,13-14,16,31H,11-12H2,1-4H3
InChIKeyMNKQXDGCAFWBNX-UHFFFAOYSA-N
XLogP4.55
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(3,4-dimethoxyphenyl)-8-(2-hydroxyphenyl)-2-propan-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one with MolForge

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Related Compounds

(8S)-3-(4-methoxyphenyl)-2-propan-2-yl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
CID 41386912
(8S)-3-(2-methoxyphenyl)-2-propan-2-yl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
CID 41386898
(8R)-3-(4-fluorophenyl)-8-(2-hydroxyphenyl)-2-(methoxymethyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
CID 26182836
(8R)-3-(4-fluorophenyl)-8-(2-hydroxyphenyl)-2-methyl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
CID 26182796
3-(4-fluorophenyl)-2-propan-2-yl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
CID 16584318
3-(3-chlorophenyl)-8-(3,4-dimethoxyphenyl)-2-(methoxymethyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
CID 16584284
3-(3,4-dimethoxyphenyl)-2-(methoxymethyl)-8-phenyl-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
CID 17198644
8-(3-chlorophenyl)-2-(methoxymethyl)-3-phenyl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
CID 16585169
3-(4-chlorophenyl)-8-(2-methoxyphenyl)-2-methyl-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
CID 4970099
3-(3,4-dimethoxyphenyl)-2-ethyl-6-(2-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503952
(8S)-8-(3,4-dimethoxyphenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
CID 42581218
(8R)-3-(4-fluorophenyl)-8-(furan-2-yl)-2-methyl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
CID 26182804

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-8-(2-hydroxyphenyl)-2-propan-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-8-(2-hydroxyphenyl)-2-propan-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one (CID 16584322) is 3-(3,4-dimethoxyphenyl)-8-(2-hydroxyphenyl)-2-propan-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-8-(2-hydroxyphenyl)-2-propan-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-8-(2-hydroxyphenyl)-2-propan-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one is COc1ccc(-c2c(C(C)C)nn3c4c(nnc23)C(=O)CC(c2ccccc2O)C4)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-8-(2-hydroxyphenyl)-2-propan-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
The InChIKey is MNKQXDGCAFWBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-14(2)24-23(15-9-10-21(33-3)22(13-15)34-4)26-28-27-25-18(30(26)29-24)11-16(12-20(25)32)17-7-5-6-8-19(17)31/h5-10,13-14,16,31H,11-12H2,1-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-8-(2-hydroxyphenyl)-2-propan-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
3-(3,4-dimethoxyphenyl)-8-(2-hydroxyphenyl)-2-propan-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one has a molecular weight of 458.52 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-8-(2-hydroxyphenyl)-2-propan-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one is sourced from PubChem (CID 16584322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).