ethyl 7-(4-chlorophenyl)-3-(2-phenylethyl)-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate

C22H23ClN4O2 — CID 135506178

IUPACethyl 7-(4-chlorophenyl)-3-(2-phenylethyl)-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)nn2c1NCN(CCc1ccccc1)C2
InChIInChI=1S/C22H23ClN4O2/c1-2-29-22(28)19-20(17-8-10-18(23)11-9-17)25-27-15-26(14-24-21(19)27)13-12-16-6-4-3-5-7-16/h3-11,24H,2,12-15H2,1H3
InChIKeyQAZUFKLRFDLHDJ-UHFFFAOYSA-N
MW410.91 g/mol
LogP4.27
Rot. Bonds6

About ethyl 7-(4-chlorophenyl)-3-(2-phenylethyl)-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate

ethyl 7-(4-chlorophenyl)-3-(2-phenylethyl)-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate (PubChem CID 135506178) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is ethyl 7-(4-chlorophenyl)-3-(2-phenylethyl)-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-chlorophenyl)-3-(2-phenylethyl)-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
PubChem CID135506178
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Nameethyl 7-(4-chlorophenyl)-3-(2-phenylethyl)-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)nn2c1NCN(CCc1ccccc1)C2
InChIInChI=1S/C22H23ClN4O2/c1-2-29-22(28)19-20(17-8-10-18(23)11-9-17)25-27-15-26(14-24-21(19)27)13-12-16-6-4-3-5-7-16/h3-11,24H,2,12-15H2,1H3
InChIKeyQAZUFKLRFDLHDJ-UHFFFAOYSA-N
XLogP4.27
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-2-[(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl)amino]benzoate
CID 16024370
Ethyl 7-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-1H,2H,3H,4H-pyrazolo[1,5-A][1,3,5]triazine-8-carboxylate
CID 135609736
Ethyl 7-(4-chlorophenyl)-3-cyclohexyl-1H,2H,3H,4H-pyrazolo[1,5-A][1,3,5]triazine-8-carboxylate
CID 135609758
Ethyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 2884602
Ethyl 7-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-1H,2H,3H,4H-pyrazolo[1,5-A][1,3,5]triazine-8-carboxylate
CID 135609737
methyl 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 129030966
methyl 4-[(1S)-1-[[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate
CID 129047259
methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate
CID 129047262
methyl 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate
CID 129047377
4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;4-[1-(methylamino)ethyl]benzoic acid
CID 145296855
methyl 4-[1-[[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethenyl]benzoate
CID 145296876
methyl 4-[1-[[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate
CID 175166279

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-chlorophenyl)-3-(2-phenylethyl)-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
The IUPAC name of ethyl 7-(4-chlorophenyl)-3-(2-phenylethyl)-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate (CID 135506178) is ethyl 7-(4-chlorophenyl)-3-(2-phenylethyl)-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate.
What is the SMILES notation for ethyl 7-(4-chlorophenyl)-3-(2-phenylethyl)-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
The canonical SMILES for ethyl 7-(4-chlorophenyl)-3-(2-phenylethyl)-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)nn2c1NCN(CCc1ccccc1)C2.
What is the InChIKey of ethyl 7-(4-chlorophenyl)-3-(2-phenylethyl)-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
The InChIKey is QAZUFKLRFDLHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-2-29-22(28)19-20(17-8-10-18(23)11-9-17)25-27-15-26(14-24-21(19)27)13-12-16-6-4-3-5-7-16/h3-11,24H,2,12-15H2,1H3.
What are the key properties of ethyl 7-(4-chlorophenyl)-3-(2-phenylethyl)-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
ethyl 7-(4-chlorophenyl)-3-(2-phenylethyl)-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate has a molecular weight of 410.91 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-chlorophenyl)-3-(2-phenylethyl)-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate is sourced from PubChem (CID 135506178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).