methyl 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

C16H15ClF3N3O2 — CID 129030966

IUPACmethyl 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)nn2c1N(Cc1ccc(Cl)cc1)CCC2
InChIInChI=1S/C16H15ClF3N3O2/c1-25-15(24)12-13(16(18,19)20)21-23-8-2-7-22(14(12)23)9-10-3-5-11(17)6-4-10/h3-6H,2,7-9H2,1H3
InChIKeySDVWDTBUVGBIDB-UHFFFAOYSA-N
MW373.76 g/mol
LogP3.75
Rot. Bonds3

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

methyl 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 129030966) has the molecular formula C16H15ClF3N3O2 and a molecular weight of 373.76 g/mol. Its IUPAC name is methyl 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID129030966
Molecular FormulaC16H15ClF3N3O2
Molecular Weight373.76 g/mol
Exact Mass373.08
IUPAC Namemethyl 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)nn2c1N(Cc1ccc(Cl)cc1)CCC2
InChIInChI=1S/C16H15ClF3N3O2/c1-25-15(24)12-13(16(18,19)20)21-23-8-2-7-22(14(12)23)9-10-3-5-11(17)6-4-10/h3-6H,2,7-9H2,1H3
InChIKeySDVWDTBUVGBIDB-UHFFFAOYSA-N
XLogP3.75
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.76
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[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 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-cyclohexyl-1H,2H,3H,4H-pyrazolo[1,5-A][1,3,5]triazine-8-carboxylate
CID 135609758
Methyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 2871549
Ethyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 2884602
4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 129030682
Methyl 1-[(2-chlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[1,2-b]pyrazole-7-carboxylate
CID 129030725
1-[(4-Chlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[1,2-b]pyrazole-7-carboxylic acid
CID 129030728
Methyl 1-[(3,5-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[1,2-b]pyrazole-7-carboxylate
CID 129030737
Methyl 1-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[1,2-b]pyrazole-7-carboxylate
CID 129030746
4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 129030751
Methyl 1-[(3-chlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[1,2-b]pyrazole-7-carboxylate
CID 129030775

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of methyl 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 129030966) is methyl 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for methyl 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for methyl 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is COC(=O)c1c(C(F)(F)F)nn2c1N(Cc1ccc(Cl)cc1)CCC2.
What is the InChIKey of methyl 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is SDVWDTBUVGBIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O2/c1-25-15(24)12-13(16(18,19)20)21-23-8-2-7-22(14(12)23)9-10-3-5-11(17)6-4-10/h3-6H,2,7-9H2,1H3.
What are the key properties of methyl 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
methyl 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 373.76 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 129030966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).