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

C24H23F3N6O3 — CID 123142026

IUPACethyl 1-[3-cyclopropyl-7-methoxy-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(C2CC2)nn3[C@@H](C)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C24H23F3N6O3/c1-4-36-22(34)16-11-28-32(12-16)23-29-19-18(15-5-6-15)31-33(20(19)21(30-23)35-3)13(2)14-7-9-17(10-8-14)24(25,26)27/h7-13,15H,4-6H2,1-3H3/t13-/m0/s1
InChIKeyCFJFYWXEBKEUGB-ZDUSSCGKSA-N
MW500.48 g/mol
LogP4.70
Rot. Bonds7

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

ethyl 1-[3-cyclopropyl-7-methoxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 123142026) has the molecular formula C24H23F3N6O3 and a molecular weight of 500.48 g/mol. Its IUPAC name is ethyl 1-[3-cyclopropyl-7-methoxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-cyclopropyl-7-methoxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID123142026
Molecular FormulaC24H23F3N6O3
Molecular Weight500.48 g/mol
Exact Mass500.18
IUPAC Nameethyl 1-[3-cyclopropyl-7-methoxy-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(C2CC2)nn3[C@@H](C)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C24H23F3N6O3/c1-4-36-22(34)16-11-28-32(12-16)23-29-19-18(15-5-6-15)31-33(20(19)21(30-23)35-3)13(2)14-7-9-17(10-8-14)24(25,26)27/h7-13,15H,4-6H2,1-3H3/t13-/m0/s1
InChIKeyCFJFYWXEBKEUGB-ZDUSSCGKSA-N
XLogP4.70
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-cyclopropyl-7-methoxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-cyclopropyl-7-methoxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 123142026) is ethyl 1-[3-cyclopropyl-7-methoxy-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-[3-cyclopropyl-7-methoxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-cyclopropyl-7-methoxy-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(C2CC2)nn3[C@@H](C)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of ethyl 1-[3-cyclopropyl-7-methoxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is CFJFYWXEBKEUGB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H23F3N6O3/c1-4-36-22(34)16-11-28-32(12-16)23-29-19-18(15-5-6-15)31-33(20(19)21(30-23)35-3)13(2)14-7-9-17(10-8-14)24(25,26)27/h7-13,15H,4-6H2,1-3H3/t13-/m0/s1.
What are the key properties of ethyl 1-[3-cyclopropyl-7-methoxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[3-cyclopropyl-7-methoxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 500.48 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-cyclopropyl-7-methoxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 123142026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).