methyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate

C17H22N4O4 — CID 135609741

IUPACmethyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
SMILESCOC(=O)c1cnn2c1NCN(CCc1ccc(OC)c(OC)c1)C2
InChIInChI=1S/C17H22N4O4/c1-23-14-5-4-12(8-15(14)24-2)6-7-20-10-18-16-13(17(22)25-3)9-19-21(16)11-20/h4-5,8-9,18H,6-7,10-11H2,1-3H3
InChIKeyZPKOOQUDZJIIRS-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.57
Rot. Bonds6

About methyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate

methyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate (PubChem CID 135609741) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is methyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
PubChem CID135609741
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Namemethyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
SMILESCOC(=O)c1cnn2c1NCN(CCc1ccc(OC)c(OC)c1)C2
InChIInChI=1S/C17H22N4O4/c1-23-14-5-4-12(8-15(14)24-2)6-7-20-10-18-16-13(17(22)25-3)9-19-21(16)11-20/h4-5,8-9,18H,6-7,10-11H2,1-3H3
InChIKeyZPKOOQUDZJIIRS-UHFFFAOYSA-N
XLogP1.57
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 2806555
4-[2-(3,4-dimethoxyphenyl)ethyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 113074544
methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxylate
CID 141241691
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine
CID 43315161
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
N-[(3,4-dimethoxyphenyl)methyl]-1,5-dimethylpyrazole-4-carboxamide
CID 51305032
N-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4,6,7-trimethylquinazolin-2-amine
CID 17337058
dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate
CID 11227511
[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14551556
2-(3,4-dimethoxyphenyl)-1-(3-methyltriazol-4-yl)ethanone
CID 114685647
1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-one
CID 117012812
2-(3,4-dimethoxyphenyl)-1-(2-methylpyrazol-3-yl)ethanone
CID 63960954

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
The IUPAC name of methyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate (CID 135609741) is methyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate.
What is the SMILES notation for methyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
The canonical SMILES for methyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate is COC(=O)c1cnn2c1NCN(CCc1ccc(OC)c(OC)c1)C2.
What is the InChIKey of methyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
The InChIKey is ZPKOOQUDZJIIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-23-14-5-4-12(8-15(14)24-2)6-7-20-10-18-16-13(17(22)25-3)9-19-21(16)11-20/h4-5,8-9,18H,6-7,10-11H2,1-3H3.
What are the key properties of methyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
methyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate is sourced from PubChem (CID 135609741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).