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

C15H13ClF3N3O2 — CID 129030682

IUPAC4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)nn2c1N(Cc1ccc(Cl)cc1)CCC2
InChIInChI=1S/C15H13ClF3N3O2/c16-10-4-2-9(3-5-10)8-21-6-1-7-22-13(21)11(14(23)24)12(20-22)15(17,18)19/h2-5H,1,6-8H2,(H,23,24)
InChIKeyYLZQORVSKPLWHZ-UHFFFAOYSA-N
MW359.74 g/mol
LogP3.66
Rot. Bonds3

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

4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 129030682) has the molecular formula C15H13ClF3N3O2 and a molecular weight of 359.74 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID129030682
Molecular FormulaC15H13ClF3N3O2
Molecular Weight359.74 g/mol
Exact Mass359.06
IUPAC Name4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)nn2c1N(Cc1ccc(Cl)cc1)CCC2
InChIInChI=1S/C15H13ClF3N3O2/c16-10-4-2-9(3-5-10)8-21-6-1-7-22-13(21)11(14(23)24)12(20-22)15(17,18)19/h2-5H,1,6-8H2,(H,23,24)
InChIKeyYLZQORVSKPLWHZ-UHFFFAOYSA-N
XLogP3.66
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.74
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-Chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 3134048
5-(4-Chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 135636404
5-(4-Chlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 1349999
Ethyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 2884602
2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 129030658
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
4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 129030751
1-[(2-Chlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[1,2-b]pyrazole-7-carboxylic acid
CID 129030760
Methyl 1-[(3-chlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[1,2-b]pyrazole-7-carboxylate
CID 129030775
2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 129030810
1-[(3,4-Dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[1,2-b]pyrazole-7-carboxylic acid
CID 129030813

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 129030682) is 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is O=C(O)c1c(C(F)(F)F)nn2c1N(Cc1ccc(Cl)cc1)CCC2.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is YLZQORVSKPLWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N3O2/c16-10-4-2-9(3-5-10)8-21-6-1-7-22-13(21)11(14(23)24)12(20-22)15(17,18)19/h2-5H,1,6-8H2,(H,23,24).
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 359.74 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 129030682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).