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

C21H20Cl2N4O2 — CID 135609737

IUPACethyl 7-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)nn2c1NCN(Cc1ccccc1Cl)C2
InChIInChI=1S/C21H20Cl2N4O2/c1-2-29-21(28)18-19(14-7-9-16(22)10-8-14)25-27-13-26(12-24-20(18)27)11-15-5-3-4-6-17(15)23/h3-10,24H,2,11-13H2,1H3
InChIKeyACTQDINRNONHLK-UHFFFAOYSA-N
MW431.32 g/mol
LogP4.88
Rot. Bonds5

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

ethyl 7-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate (PubChem CID 135609737) has the molecular formula C21H20Cl2N4O2 and a molecular weight of 431.32 g/mol. Its IUPAC name is ethyl 7-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
PubChem CID135609737
Molecular FormulaC21H20Cl2N4O2
Molecular Weight431.32 g/mol
Exact Mass430.10
IUPAC Nameethyl 7-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)nn2c1NCN(Cc1ccccc1Cl)C2
InChIInChI=1S/C21H20Cl2N4O2/c1-2-29-21(28)18-19(14-7-9-16(22)10-8-14)25-27-13-26(12-24-20(18)27)11-15-5-3-4-6-17(15)23/h3-10,24H,2,11-13H2,1H3
InChIKeyACTQDINRNONHLK-UHFFFAOYSA-N
XLogP4.88
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 7-(4-chlorophenyl)-3-(2-phenylethyl)-1H,2H,3H,4H-pyrazolo[1,5-A][1,3,5]triazine-8-carboxylate
CID 135506178
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
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
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
methyl 4-[1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate
CID 175360193
methyl 4-[1-[[4-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate
CID 175360277
Ethyl 5-amino-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 49756933

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
The IUPAC name of ethyl 7-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate (CID 135609737) is ethyl 7-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-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-chlorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
The canonical SMILES for ethyl 7-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)nn2c1NCN(Cc1ccccc1Cl)C2.
What is the InChIKey of ethyl 7-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
The InChIKey is ACTQDINRNONHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O2/c1-2-29-21(28)18-19(14-7-9-16(22)10-8-14)25-27-13-26(12-24-20(18)27)11-15-5-3-4-6-17(15)23/h3-10,24H,2,11-13H2,1H3.
What are the key properties of ethyl 7-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
ethyl 7-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate has a molecular weight of 431.32 g/mol, XLogP of 4.88, 5 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-chlorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate is sourced from PubChem (CID 135609737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).