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

C16H11ClF3N3O2 — CID 2871549

IUPACmethyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1c(C)nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C16H11ClF3N3O2/c1-8-13(15(24)25-2)14-21-11(9-3-5-10(17)6-4-9)7-12(16(18,19)20)23(14)22-8/h3-7H,1-2H3
InChIKeySRDAACVVRJKKKB-UHFFFAOYSA-N
MW369.73 g/mol
LogP4.16
Rot. Bonds2

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

methyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 2871549) has the molecular formula C16H11ClF3N3O2 and a molecular weight of 369.73 g/mol. Its IUPAC name is methyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID2871549
Molecular FormulaC16H11ClF3N3O2
Molecular Weight369.73 g/mol
Exact Mass369.05
IUPAC Namemethyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1c(C)nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C16H11ClF3N3O2/c1-8-13(15(24)25-2)14-21-11(9-3-5-10(17)6-4-9)7-12(16(18,19)20)23(14)22-8/h3-7H,1-2H3
InChIKeySRDAACVVRJKKKB-UHFFFAOYSA-N
XLogP4.16
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.73
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Chlorophenyl)-7-methylpyrazolo(1,5-a)pyrimidine-6-carboxylic acid
CID 5308312
Methyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 673655
Ethyl 3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 1938662
Methyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 753813
Ethyl 3-(4-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 754762
Ethyl 7-amino-2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 879123
5-(4-Chlorophenyl)-2-methyl-3-(4-morpholinylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1040119
Methyl 2-{3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-A]pyrimidin-6-YL]propanamido}benzoate
CID 16008408
Ethyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 719983
Ethyl 8-(4-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 16457398
5-(4-Chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 744107
Methyl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 744106

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of methyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 2871549) is methyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for methyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for methyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is COC(=O)c1c(C)nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc12.
What is the InChIKey of methyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is SRDAACVVRJKKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O2/c1-8-13(15(24)25-2)14-21-11(9-3-5-10(17)6-4-9)7-12(16(18,19)20)23(14)22-8/h3-7H,1-2H3.
What are the key properties of methyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
methyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 369.73 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 2871549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).