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

C22H15F3N4O4 — CID 141184072

IUPAC7-[4-methoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCOc1ccc(-c2ccnc3c(C(=O)O)cnn23)cc1NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H15F3N4O4/c1-33-18-6-5-12(17-7-8-26-19-15(21(31)32)11-27-29(17)19)10-16(18)28-20(30)13-3-2-4-14(9-13)22(23,24)25/h2-11H,1H3,(H,28,30)(H,31,32)
InChIKeyZLXYVQUZQBZNBI-UHFFFAOYSA-N
MW456.38 g/mol
LogP4.37
Rot. Bonds5

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

7-[4-methoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 141184072) has the molecular formula C22H15F3N4O4 and a molecular weight of 456.38 g/mol. Its IUPAC name is 7-[4-methoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-methoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID141184072
Molecular FormulaC22H15F3N4O4
Molecular Weight456.38 g/mol
Exact Mass456.10
IUPAC Name7-[4-methoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCOc1ccc(-c2ccnc3c(C(=O)O)cnn23)cc1NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H15F3N4O4/c1-33-18-6-5-12(17-7-8-26-19-15(21(31)32)11-27-29(17)19)10-16(18)28-20(30)13-3-2-4-14(9-13)22(23,24)25/h2-11H,1H3,(H,28,30)(H,31,32)
InChIKeyZLXYVQUZQBZNBI-UHFFFAOYSA-N
XLogP4.37
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 54.37
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-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 7-[4-methoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 141184072) is 7-[4-methoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 7-[4-methoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 7-[4-methoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is COc1ccc(-c2ccnc3c(C(=O)O)cnn23)cc1NC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 7-[4-methoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is ZLXYVQUZQBZNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O4/c1-33-18-6-5-12(17-7-8-26-19-15(21(31)32)11-27-29(17)19)10-16(18)28-20(30)13-3-2-4-14(9-13)22(23,24)25/h2-11H,1H3,(H,28,30)(H,31,32).
What are the key properties of 7-[4-methoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
7-[4-methoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 456.38 g/mol, XLogP of 4.37, 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-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 141184072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).