ethyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate

C17H17ClF3N3O2 — CID 2884602

IUPACethyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(C)nn2c1NC(c1ccc(Cl)cc1)CC2C(F)(F)F
InChIInChI=1S/C17H17ClF3N3O2/c1-3-26-16(25)14-9(2)23-24-13(17(19,20)21)8-12(22-15(14)24)10-4-6-11(18)7-5-10/h4-7,12-13,22H,3,8H2,1-2H3
InChIKeyWQNJTZOQAWCSIM-UHFFFAOYSA-N
MW387.79 g/mol
LogP4.68
Rot. Bonds3

About ethyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 2884602) has the molecular formula C17H17ClF3N3O2 and a molecular weight of 387.79 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID2884602
Molecular FormulaC17H17ClF3N3O2
Molecular Weight387.79 g/mol
Exact Mass387.10
IUPAC Nameethyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(C)nn2c1NC(c1ccc(Cl)cc1)CC2C(F)(F)F
InChIInChI=1S/C17H17ClF3N3O2/c1-3-26-16(25)14-9(2)23-24-13(17(19,20)21)8-12(22-15(14)24)10-4-6-11(18)7-5-10/h4-7,12-13,22H,3,8H2,1-2H3
InChIKeyWQNJTZOQAWCSIM-UHFFFAOYSA-N
XLogP4.68
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.79
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

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Related Compounds

ethyl 5-amino-1-(3-chlorobenzyl)-3-methyl-1H-pyrazole-4-carboxylate
CID 2864438
Ethyl 5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 2883968
5-(4-Chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 3134048
Ethyl 7-(4-chlorophenyl)-3-(2-phenylethyl)-1H,2H,3H,4H-pyrazolo[1,5-A][1,3,5]triazine-8-carboxylate
CID 135506178
Ethyl 5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 4748267
Ethyl 7-(4-chlorophenyl)-3-cyclohexyl-1H,2H,3H,4H-pyrazolo[1,5-A][1,3,5]triazine-8-carboxylate
CID 135609758
methylethyl 5-phenyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]1,3-diazap erhydroine-2-carboxylate
CID 3133656
Ethyl 7-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-1H,2H,3H,4H-pyrazolo[1,5-A][1,3,5]triazine-8-carboxylate
CID 135609737
ethyl (2R)-2-(4-chlorophenyl)-6-ethyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carboxylate
CID 136790599
Ethyl 5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 4773157
4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 129030682
4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 129030751

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 2884602) is ethyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c(C)nn2c1NC(c1ccc(Cl)cc1)CC2C(F)(F)F.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is WQNJTZOQAWCSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O2/c1-3-26-16(25)14-9(2)23-24-13(17(19,20)21)8-12(22-15(14)24)10-4-6-11(18)7-5-10/h4-7,12-13,22H,3,8H2,1-2H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 387.79 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 2884602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).