ethyl 1-[3-cyclopropyl-1-[(1S)-1-(3-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

C23H23FN6O3 — CID 123137502

IUPACethyl 1-[3-cyclopropyl-1-[(1S)-1-(3-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(C2CC2)nn3[C@@H](C)c2cccc(F)c2)c1
InChIInChI=1S/C23H23FN6O3/c1-4-33-22(31)16-11-25-29(12-16)23-26-19-18(14-8-9-14)28-30(20(19)21(27-23)32-3)13(2)15-6-5-7-17(24)10-15/h5-7,10-14H,4,8-9H2,1-3H3/t13-/m0/s1
InChIKeyXORMGZSKLKEIAA-ZDUSSCGKSA-N
MW450.47 g/mol
LogP3.82
Rot. Bonds7

About ethyl 1-[3-cyclopropyl-1-[(1S)-1-(3-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

ethyl 1-[3-cyclopropyl-1-[(1S)-1-(3-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 123137502) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is ethyl 1-[3-cyclopropyl-1-[(1S)-1-(3-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-cyclopropyl-1-[(1S)-1-(3-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID123137502
Molecular FormulaC23H23FN6O3
Molecular Weight450.47 g/mol
Exact Mass450.18
IUPAC Nameethyl 1-[3-cyclopropyl-1-[(1S)-1-(3-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(C2CC2)nn3[C@@H](C)c2cccc(F)c2)c1
InChIInChI=1S/C23H23FN6O3/c1-4-33-22(31)16-11-25-29(12-16)23-26-19-18(14-8-9-14)28-30(20(19)21(27-23)32-3)13(2)15-6-5-7-17(24)10-15/h5-7,10-14H,4,8-9H2,1-3H3/t13-/m0/s1
InChIKeyXORMGZSKLKEIAA-ZDUSSCGKSA-N
XLogP3.82
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.82
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-1-[(1S)-1-(3-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-cyclopropyl-1-[(1S)-1-(3-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 123137502) is ethyl 1-[3-cyclopropyl-1-[(1S)-1-(3-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-cyclopropyl-1-[(1S)-1-(3-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-cyclopropyl-1-[(1S)-1-(3-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(C2CC2)nn3[C@@H](C)c2cccc(F)c2)c1.
What is the InChIKey of ethyl 1-[3-cyclopropyl-1-[(1S)-1-(3-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is XORMGZSKLKEIAA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H23FN6O3/c1-4-33-22(31)16-11-25-29(12-16)23-26-19-18(14-8-9-14)28-30(20(19)21(27-23)32-3)13(2)15-6-5-7-17(24)10-15/h5-7,10-14H,4,8-9H2,1-3H3/t13-/m0/s1.
What are the key properties of ethyl 1-[3-cyclopropyl-1-[(1S)-1-(3-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[3-cyclopropyl-1-[(1S)-1-(3-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 450.47 g/mol, XLogP of 3.82, 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-1-[(1S)-1-(3-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 123137502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).