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

C23H17F3N4O4 — CID 69131157

IUPAC7-[4-methoxy-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCOc1ccc(-c2ccnc3c(C(=O)O)cnn23)cc1NC(=O)c1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C23H17F3N4O4/c1-12-3-4-14(9-16(12)23(24,25)26)21(31)29-17-10-13(5-6-19(17)34-2)18-7-8-27-20-15(22(32)33)11-28-30(18)20/h3-11H,1-2H3,(H,29,31)(H,32,33)
InChIKeyAZQQDMRXQVGXPU-UHFFFAOYSA-N
MW470.41 g/mol
LogP4.68
Rot. Bonds5

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

7-[4-methoxy-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 69131157) has the molecular formula C23H17F3N4O4 and a molecular weight of 470.41 g/mol. Its IUPAC name is 7-[4-methoxy-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-methoxy-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID69131157
Molecular FormulaC23H17F3N4O4
Molecular Weight470.41 g/mol
Exact Mass470.12
IUPAC Name7-[4-methoxy-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCOc1ccc(-c2ccnc3c(C(=O)O)cnn23)cc1NC(=O)c1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C23H17F3N4O4/c1-12-3-4-14(9-16(12)23(24,25)26)21(31)29-17-10-13(5-6-19(17)34-2)18-7-8-27-20-15(22(32)33)11-28-30(18)20/h3-11H,1-2H3,(H,29,31)(H,32,33)
InChIKeyAZQQDMRXQVGXPU-UHFFFAOYSA-N
XLogP4.68
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-methoxy-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 7-[4-methoxy-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 69131157) is 7-[4-methoxy-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 7-[4-methoxy-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 7-[4-methoxy-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is COc1ccc(-c2ccnc3c(C(=O)O)cnn23)cc1NC(=O)c1ccc(C)c(C(F)(F)F)c1.
What is the InChIKey of 7-[4-methoxy-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is AZQQDMRXQVGXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O4/c1-12-3-4-14(9-16(12)23(24,25)26)21(31)29-17-10-13(5-6-19(17)34-2)18-7-8-27-20-15(22(32)33)11-28-30(18)20/h3-11H,1-2H3,(H,29,31)(H,32,33).
What are the key properties of 7-[4-methoxy-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
7-[4-methoxy-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 470.41 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-methoxy-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 69131157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).