7-[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C22H14F3N4O4- — CID 154302331

IUPAC7-[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOc1ccc(C(=O)Nc2cccc(-c3ccnc4c(C(=O)[O-])cnn34)c2)cc1C(F)(F)F
InChIInChI=1S/C22H15F3N4O4/c1-33-18-6-5-13(10-16(18)22(23,24)25)20(30)28-14-4-2-3-12(9-14)17-7-8-26-19-15(21(31)32)11-27-29(17)19/h2-11H,1H3,(H,28,30)(H,31,32)/p-1
InChIKeyZKPHQTKFWFAXSQ-UHFFFAOYSA-M
MW455.37 g/mol
LogP3.04
Rot. Bonds5

About 7-[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

7-[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 154302331) has the molecular formula C22H14F3N4O4- and a molecular weight of 455.37 g/mol. Its IUPAC name is 7-[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name7-[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID154302331
Molecular FormulaC22H14F3N4O4-
Molecular Weight455.37 g/mol
Exact Mass455.10
IUPAC Name7-[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOc1ccc(C(=O)Nc2cccc(-c3ccnc4c(C(=O)[O-])cnn34)c2)cc1C(F)(F)F
InChIInChI=1S/C22H15F3N4O4/c1-33-18-6-5-13(10-16(18)22(23,24)25)20(30)28-14-4-2-3-12(9-14)17-7-8-26-19-15(21(31)32)11-27-29(17)19/h2-11H,1H3,(H,28,30)(H,31,32)/p-1
InChIKeyZKPHQTKFWFAXSQ-UHFFFAOYSA-M
XLogP3.04
TPSA108.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 24969569
4-methyl-N-[3-(3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 69131298
N-[3-[3-(2-methoxypyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 58970140
N-[3-[3-[3-(dimethylcarbamoyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-4-methyl-3-(trifluoromethyl)benzamide
CID 69131446
N-benzyl-7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 24970079
ethyl 7-[3-[(4-chlorobenzoyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 24969392
7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 141183994
N-[3-[3-(furan-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 46880227
N-[3-[3-[4-[(2-methoxyacetyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 69131136
7-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 141184006
N-[3-[3-[(2E,4E,6E)-6-formyl-1-hydroxy-5-methylocta-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 143544078
N-[3-(2-methoxyethoxy)phenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55959199

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of 7-[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 154302331) is 7-[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for 7-[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for 7-[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is COc1ccc(C(=O)Nc2cccc(-c3ccnc4c(C(=O)[O-])cnn34)c2)cc1C(F)(F)F.
What is the InChIKey of 7-[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is ZKPHQTKFWFAXSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H15F3N4O4/c1-33-18-6-5-13(10-16(18)22(23,24)25)20(30)28-14-4-2-3-12(9-14)17-7-8-26-19-15(21(31)32)11-27-29(17)19/h2-11H,1H3,(H,28,30)(H,31,32)/p-1.
What are the key properties of 7-[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
7-[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 455.37 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 154302331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).