ethyl 7-[3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C25H19F3N6O3S — CID 69207518

IUPACethyl 7-[3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4ccc(-c5cc(C(F)(F)F)nn5C)s4)c3)ccnc12
InChIInChI=1S/C25H19F3N6O3S/c1-3-37-24(36)16-13-30-34-17(9-10-29-22(16)34)14-5-4-6-15(11-14)31-23(35)20-8-7-19(38-20)18-12-21(25(26,27)28)32-33(18)2/h4-13H,3H2,1-2H3,(H,31,35)
InChIKeyRIYWFOODHMUIJE-UHFFFAOYSA-N
MW540.53 g/mol
LogP5.31
Rot. Bonds6

About ethyl 7-[3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-[3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 69207518) has the molecular formula C25H19F3N6O3S and a molecular weight of 540.53 g/mol. Its IUPAC name is ethyl 7-[3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID69207518
Molecular FormulaC25H19F3N6O3S
Molecular Weight540.53 g/mol
Exact Mass540.12
IUPAC Nameethyl 7-[3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4ccc(-c5cc(C(F)(F)F)nn5C)s4)c3)ccnc12
InChIInChI=1S/C25H19F3N6O3S/c1-3-37-24(36)16-13-30-34-17(9-10-29-22(16)34)14-5-4-6-15(11-14)31-23(35)20-8-7-19(38-20)18-12-21(25(26,27)28)32-33(18)2/h4-13H,3H2,1-2H3,(H,31,35)
InChIKeyRIYWFOODHMUIJE-UHFFFAOYSA-N
XLogP5.31
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.53
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-[3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 69207518) is ethyl 7-[3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-[3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-[3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4ccc(-c5cc(C(F)(F)F)nn5C)s4)c3)ccnc12.
What is the InChIKey of ethyl 7-[3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is RIYWFOODHMUIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O3S/c1-3-37-24(36)16-13-30-34-17(9-10-29-22(16)34)14-5-4-6-15(11-14)31-23(35)20-8-7-19(38-20)18-12-21(25(26,27)28)32-33(18)2/h4-13H,3H2,1-2H3,(H,31,35).
What are the key properties of ethyl 7-[3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-[3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 540.53 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 69207518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).