methyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate

C22H15F3N4O3 — CID 1015610

IUPACmethyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C22H15F3N4O3/c1-32-21(31)14-9-5-6-10-15(14)27-20(30)17-12-19-26-16(13-7-3-2-4-8-13)11-18(22(23,24)25)29(19)28-17/h2-12H,1H3,(H,27,30)
InChIKeyOQYUWTAJTMLDLB-UHFFFAOYSA-N
MW440.38 g/mol
LogP4.45
Rot. Bonds4

About methyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate

methyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate (PubChem CID 1015610) has the molecular formula C22H15F3N4O3 and a molecular weight of 440.38 g/mol. Its IUPAC name is methyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
PubChem CID1015610
Molecular FormulaC22H15F3N4O3
Molecular Weight440.38 g/mol
Exact Mass440.11
IUPAC Namemethyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C22H15F3N4O3/c1-32-21(31)14-9-5-6-10-15(14)27-20(30)17-12-19-26-16(13-7-3-2-4-8-13)11-18(22(23,24)25)29(19)28-17/h2-12H,1H3,(H,27,30)
InChIKeyOQYUWTAJTMLDLB-UHFFFAOYSA-N
XLogP4.45
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dichlorophenyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1015607
N-(cyanomethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3500033
5-(4-fluorophenyl)-N-(2-hydroxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451686
5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 655493
N-(2-chloro-3-pyridinyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1110998
methyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406873
methyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 673655
N-(4-chloro-2,5-dimethoxyphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1370414
N-[3,5-bis(4-fluorophenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 5201649
N-(3-hydroxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1100810
5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1113970
N-(1-benzylpyrazol-3-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19286366

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate (CID 1015610) is methyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1.
What is the InChIKey of methyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The InChIKey is OQYUWTAJTMLDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O3/c1-32-21(31)14-9-5-6-10-15(14)27-20(30)17-12-19-26-16(13-7-3-2-4-8-13)11-18(22(23,24)25)29(19)28-17/h2-12H,1H3,(H,27,30).
What are the key properties of methyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
methyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate has a molecular weight of 440.38 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 1015610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).