ethyl 1-[7-methoxy-1-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

C26H21F3N6O3 — CID 123292065

IUPACethyl 1-[7-methoxy-1-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3Cc3cccc(-c4ccccc4C(F)(F)F)c3)n2)c1
InChIInChI=1S/C26H21F3N6O3/c1-3-38-24(36)18-12-30-35(15-18)25-32-21-13-31-34(22(21)23(33-25)37-2)14-16-7-6-8-17(11-16)19-9-4-5-10-20(19)26(27,28)29/h4-13,15H,3,14H2,1-2H3
InChIKeyCZTLWAXBVXCNRT-UHFFFAOYSA-N
MW522.49 g/mol
LogP4.93
Rot. Bonds7

About ethyl 1-[7-methoxy-1-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

ethyl 1-[7-methoxy-1-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 123292065) has the molecular formula C26H21F3N6O3 and a molecular weight of 522.49 g/mol. Its IUPAC name is ethyl 1-[7-methoxy-1-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[7-methoxy-1-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID123292065
Molecular FormulaC26H21F3N6O3
Molecular Weight522.49 g/mol
Exact Mass522.16
IUPAC Nameethyl 1-[7-methoxy-1-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3Cc3cccc(-c4ccccc4C(F)(F)F)c3)n2)c1
InChIInChI=1S/C26H21F3N6O3/c1-3-38-24(36)18-12-30-35(15-18)25-32-21-13-31-34(22(21)23(33-25)37-2)14-16-7-6-8-17(11-16)19-9-4-5-10-20(19)26(27,28)29/h4-13,15H,3,14H2,1-2H3
InChIKeyCZTLWAXBVXCNRT-UHFFFAOYSA-N
XLogP4.93
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.49
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 1-[7-methoxy-1-[[4-(2-methylphenyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123156177
ethyl 1-[7-methoxy-1-[2-(4-phenylphenoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123861116
ethyl 1-[7-methoxy-1-(2-phenoxyethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123949204
ethyl 1-[1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123382068
ethyl 1-[1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
CID 159145681
ethyl 1-[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
CID 159905639
ethyl 1-[7-methoxy-3-methyl-1-[(4-phenylphenyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123595952
ethyl 1-[1-(1-adamantylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123835114
ethyl 1-[1-[2-(4-chlorophenoxy)-2-methylpropyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123965546
ethyl 1-[1-[3-(4-chlorophenoxy)propyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123791537
ethyl 1-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123605988
ethyl 1-[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123778301

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[7-methoxy-1-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[7-methoxy-1-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 123292065) is ethyl 1-[7-methoxy-1-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[7-methoxy-1-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[7-methoxy-1-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3Cc3cccc(-c4ccccc4C(F)(F)F)c3)n2)c1.
What is the InChIKey of ethyl 1-[7-methoxy-1-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is CZTLWAXBVXCNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O3/c1-3-38-24(36)18-12-30-35(15-18)25-32-21-13-31-34(22(21)23(33-25)37-2)14-16-7-6-8-17(11-16)19-9-4-5-10-20(19)26(27,28)29/h4-13,15H,3,14H2,1-2H3.
What are the key properties of ethyl 1-[7-methoxy-1-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[7-methoxy-1-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 522.49 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[7-methoxy-1-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 123292065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).