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

C28H19F3N4O4 — CID 141184039

IUPAC7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(Nc1cc(-c2ccnc3c(C(=O)O)cnn23)ccc1OCc1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H19F3N4O4/c29-28(30,31)20-8-4-7-19(13-20)26(36)34-22-14-18(9-10-24(22)39-16-17-5-2-1-3-6-17)23-11-12-32-25-21(27(37)38)15-33-35(23)25/h1-15H,16H2,(H,34,36)(H,37,38)
InChIKeyMPQDGZIUQYVGFZ-UHFFFAOYSA-N
MW532.48 g/mol
LogP5.94
Rot. Bonds7

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

7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 141184039) has the molecular formula C28H19F3N4O4 and a molecular weight of 532.48 g/mol. Its IUPAC name is 7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID141184039
Molecular FormulaC28H19F3N4O4
Molecular Weight532.48 g/mol
Exact Mass532.14
IUPAC Name7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(Nc1cc(-c2ccnc3c(C(=O)O)cnn23)ccc1OCc1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H19F3N4O4/c29-28(30,31)20-8-4-7-19(13-20)26(36)34-22-14-18(9-10-24(22)39-16-17-5-2-1-3-6-17)23-11-12-32-25-21(27(37)38)15-33-35(23)25/h1-15H,16H2,(H,34,36)(H,37,38)
InChIKeyMPQDGZIUQYVGFZ-UHFFFAOYSA-N
XLogP5.94
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.48
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 141184039) is 7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is O=C(Nc1cc(-c2ccnc3c(C(=O)O)cnn23)ccc1OCc1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is MPQDGZIUQYVGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N4O4/c29-28(30,31)20-8-4-7-19(13-20)26(36)34-22-14-18(9-10-24(22)39-16-17-5-2-1-3-6-17)23-11-12-32-25-21(27(37)38)15-33-35(23)25/h1-15H,16H2,(H,34,36)(H,37,38).
What are the key properties of 7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 532.48 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 141184039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).