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

C25H21F3N4O4 — CID 69131610

IUPACethyl 7-[4-methoxy-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3ccc(OC)c(NC(=O)c4ccc(C)c(C(F)(F)F)c4)c3)ccnc12
InChIInChI=1S/C25H21F3N4O4/c1-4-36-24(34)17-13-30-32-20(9-10-29-22(17)32)15-7-8-21(35-3)19(12-15)31-23(33)16-6-5-14(2)18(11-16)25(26,27)28/h5-13H,4H2,1-3H3,(H,31,33)
InChIKeyYVUJGWRQLAFUBS-UHFFFAOYSA-N
MW498.46 g/mol
LogP5.16
Rot. Bonds6

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

ethyl 7-[4-methoxy-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 69131610) has the molecular formula C25H21F3N4O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is ethyl 7-[4-methoxy-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[4-methoxy-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID69131610
Molecular FormulaC25H21F3N4O4
Molecular Weight498.46 g/mol
Exact Mass498.15
IUPAC Nameethyl 7-[4-methoxy-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3ccc(OC)c(NC(=O)c4ccc(C)c(C(F)(F)F)c4)c3)ccnc12
InChIInChI=1S/C25H21F3N4O4/c1-4-36-24(34)17-13-30-32-20(9-10-29-22(17)32)15-7-8-21(35-3)19(12-15)31-23(33)16-6-5-14(2)18(11-16)25(26,27)28/h5-13H,4H2,1-3H3,(H,31,33)
InChIKeyYVUJGWRQLAFUBS-UHFFFAOYSA-N
XLogP5.16
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.46
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-methoxy-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-[4-methoxy-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 69131610) is ethyl 7-[4-methoxy-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-[4-methoxy-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-[4-methoxy-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(-c3ccc(OC)c(NC(=O)c4ccc(C)c(C(F)(F)F)c4)c3)ccnc12.
What is the InChIKey of ethyl 7-[4-methoxy-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is YVUJGWRQLAFUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O4/c1-4-36-24(34)17-13-30-32-20(9-10-29-22(17)32)15-7-8-21(35-3)19(12-15)31-23(33)16-6-5-14(2)18(11-16)25(26,27)28/h5-13H,4H2,1-3H3,(H,31,33).
What are the key properties of ethyl 7-[4-methoxy-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-[4-methoxy-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 498.46 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-methoxy-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 69131610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).