ethyl 1-[2-[(2-fluoro-4-phenylphenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate

C25H21FN6O3 — CID 118323887

IUPACethyl 1-[2-[(2-fluoro-4-phenylphenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3nn(Cc4ccc(-c5ccccc5)cc4F)cc3n2)c1
InChIInChI=1S/C25H21FN6O3/c1-3-35-24(33)19-12-27-32(14-19)25-28-21-15-31(30-22(21)23(29-25)34-2)13-18-10-9-17(11-20(18)26)16-7-5-4-6-8-16/h4-12,14-15H,3,13H2,1-2H3
InChIKeyRTJXYTAXHQWROW-UHFFFAOYSA-N
MW472.48 g/mol
LogP4.05
Rot. Bonds7

About ethyl 1-[2-[(2-fluoro-4-phenylphenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate

ethyl 1-[2-[(2-fluoro-4-phenylphenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 118323887) has the molecular formula C25H21FN6O3 and a molecular weight of 472.48 g/mol. Its IUPAC name is ethyl 1-[2-[(2-fluoro-4-phenylphenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(2-fluoro-4-phenylphenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID118323887
Molecular FormulaC25H21FN6O3
Molecular Weight472.48 g/mol
Exact Mass472.17
IUPAC Nameethyl 1-[2-[(2-fluoro-4-phenylphenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3nn(Cc4ccc(-c5ccccc5)cc4F)cc3n2)c1
InChIInChI=1S/C25H21FN6O3/c1-3-35-24(33)19-12-27-32(14-19)25-28-21-15-31(30-22(21)23(29-25)34-2)13-18-10-9-17(11-20(18)26)16-7-5-4-6-8-16/h4-12,14-15H,3,13H2,1-2H3
InChIKeyRTJXYTAXHQWROW-UHFFFAOYSA-N
XLogP4.05
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(2-fluoro-4-phenylphenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(2-fluoro-4-phenylphenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 118323887) is ethyl 1-[2-[(2-fluoro-4-phenylphenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(2-fluoro-4-phenylphenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(2-fluoro-4-phenylphenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3nn(Cc4ccc(-c5ccccc5)cc4F)cc3n2)c1.
What is the InChIKey of ethyl 1-[2-[(2-fluoro-4-phenylphenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is RTJXYTAXHQWROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O3/c1-3-35-24(33)19-12-27-32(14-19)25-28-21-15-31(30-22(21)23(29-25)34-2)13-18-10-9-17(11-20(18)26)16-7-5-4-6-8-16/h4-12,14-15H,3,13H2,1-2H3.
What are the key properties of ethyl 1-[2-[(2-fluoro-4-phenylphenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[2-[(2-fluoro-4-phenylphenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 472.48 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(2-fluoro-4-phenylphenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 118323887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).