ethyl 1-[7-methoxy-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

C22H18F6N6O3 — CID 118323850

IUPACethyl 1-[7-methoxy-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(C(F)(F)F)nn3[C@@H](C)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C22H18F6N6O3/c1-4-37-19(35)13-9-29-33(10-13)20-30-15-16(18(31-20)36-3)34(32-17(15)22(26,27)28)11(2)12-5-7-14(8-6-12)21(23,24)25/h5-11H,4H2,1-3H3/t11-/m0/s1
InChIKeyOIIJCHSJMKVKQW-NSHDSACASA-N
MW528.41 g/mol
LogP4.84
Rot. Bonds6

About ethyl 1-[7-methoxy-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

ethyl 1-[7-methoxy-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 118323850) has the molecular formula C22H18F6N6O3 and a molecular weight of 528.41 g/mol. Its IUPAC name is ethyl 1-[7-methoxy-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[7-methoxy-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID118323850
Molecular FormulaC22H18F6N6O3
Molecular Weight528.41 g/mol
Exact Mass528.13
IUPAC Nameethyl 1-[7-methoxy-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(C(F)(F)F)nn3[C@@H](C)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C22H18F6N6O3/c1-4-37-19(35)13-9-29-33(10-13)20-30-15-16(18(31-20)36-3)34(32-17(15)22(26,27)28)11(2)12-5-7-14(8-6-12)21(23,24)25/h5-11H,4H2,1-3H3/t11-/m0/s1
InChIKeyOIIJCHSJMKVKQW-NSHDSACASA-N
XLogP4.84
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.41
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

7-Methoxy-1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazolo[4,5-d]pyrimidine
CID 138983288
Ethyl 1-[7-methoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323862
Ethyl 1-[7-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323874
Methyl 3-[4-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]pyrazol-1-yl]propanoate
CID 117824263
4-(benzyloxy)-6-(1-tert-butyl-1H-pyrazol-4-yl)-3-(difluoromethyl)-3H-imidazo[4,5-c]pyridine
CID 117843730
ethyl 1-{1-[(3-fluorobiphenyl-4-yl)methyl]-7-methoxy-1H-pyrazolo[4,3-d]pyrimidin-5-yl}-1H-pyrazole-4-carboxylate
CID 118323852
Ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-(trifluoromethyl)pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323855
ethyl 1-[2-(4-chloro-2-fluorobenzyl)-7-methoxy-2H-pyrazolo[4,3-d]pyrimidin-5-yl]-1H-pyrazole-4-carboxylate
CID 118323856
Ethyl 1-[7-methoxy-1-[[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323860
Ethyl 1-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323867
ethyl 1-[1-(4-bromo-2-fluorobenzyl)-7-methoxy-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1H-pyrazole-4-carboxylate
CID 118323870
ethyl 1-{2-[(3-fluorobiphenyl-4-yl)methyl]-7-methoxy-2H-pyrazolo[4,3-d]pyrimidin-5-yl}-1H-pyrazole-4-carboxylate
CID 118323887

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[7-methoxy-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[7-methoxy-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 118323850) is ethyl 1-[7-methoxy-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[7-methoxy-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[7-methoxy-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(C(F)(F)F)nn3[C@@H](C)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of ethyl 1-[7-methoxy-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is OIIJCHSJMKVKQW-NSHDSACASA-N. The full InChI is InChI=1S/C22H18F6N6O3/c1-4-37-19(35)13-9-29-33(10-13)20-30-15-16(18(31-20)36-3)34(32-17(15)22(26,27)28)11(2)12-5-7-14(8-6-12)21(23,24)25/h5-11H,4H2,1-3H3/t11-/m0/s1.
What are the key properties of ethyl 1-[7-methoxy-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[7-methoxy-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 528.41 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[7-methoxy-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 118323850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).