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

C25H21FN6O3 — CID 118323852

IUPACethyl 1-[1-[(2-fluoro-4-phenylphenyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3Cc3ccc(-c4ccccc4)cc3F)n2)c1
InChIInChI=1S/C25H21FN6O3/c1-3-35-24(33)19-12-27-32(15-19)25-29-21-13-28-31(22(21)23(30-25)34-2)14-18-10-9-17(11-20(18)26)16-7-5-4-6-8-16/h4-13,15H,3,14H2,1-2H3
InChIKeyMZCLWKYQTCLWCD-UHFFFAOYSA-N
MW472.48 g/mol
LogP4.05
Rot. Bonds7

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

ethyl 1-[1-[(2-fluoro-4-phenylphenyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 118323852) has the molecular formula C25H21FN6O3 and a molecular weight of 472.48 g/mol. Its IUPAC name is ethyl 1-[1-[(2-fluoro-4-phenylphenyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(2-fluoro-4-phenylphenyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID118323852
Molecular FormulaC25H21FN6O3
Molecular Weight472.48 g/mol
Exact Mass472.17
IUPAC Nameethyl 1-[1-[(2-fluoro-4-phenylphenyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3Cc3ccc(-c4ccccc4)cc3F)n2)c1
InChIInChI=1S/C25H21FN6O3/c1-3-35-24(33)19-12-27-32(15-19)25-29-21-13-28-31(22(21)23(30-25)34-2)14-18-10-9-17(11-20(18)26)16-7-5-4-6-8-16/h4-13,15H,3,14H2,1-2H3
InChIKeyMZCLWKYQTCLWCD-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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Related Compounds

7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)-3-phenylpyrazolo[1,5-d][1,2,4]triazine
CID 9865768
3,7-bis(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)pyrazolo[1,5-d][1,2,4]triazine
CID 9888315
3-(2-fluorophenyl)-7-(furan-3-yl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)pyrazolo[1,5-d][1,2,4]triazine
CID 9908469
7-(2-fluorophenyl)-3-(3-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)pyrazolo[1,5-d][1,2,4]triazine
CID 9909977
7-(2-Fluorophenyl)-2-(2-methyl-2H-[1,2,4]triazol-3-ylmethoxy)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-d][1,2,4]triazine
CID 18406840
3-(2,6-difluorophenyl)-7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)pyrazolo[1,5-d][1,2,4]triazine
CID 18406861
3-(2-fluorophenyl)-7-(4-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)pyrazolo[1,5-d][1,2,4]triazine
CID 18406877
3-(2,5-difluorophenyl)-7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)pyrazolo[1,5-d][1,2,4]triazine
CID 18406904
7-(2,6-Difluorophenyl)-3-(2-fluorophenyl)-2-(2-methyl-2H-[1,2,4]triazol-3-ylmethoxy)pyrazolo[1,5-d][1,2,4]triazine
CID 18406905
7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)-3-(pyridin-3-yl)pyrazolo[1,5-d][1,2,4]triazine
CID 18406917
7-cyclopropyl-3-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)pyrazolo[1,5-d][1,2,4]triazine
CID 18406937
7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)-3-(pyridin-4-yl)pyrazolo[1,5-d][1,2,4]triazine
CID 44413420

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(2-fluoro-4-phenylphenyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-[(2-fluoro-4-phenylphenyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 118323852) is ethyl 1-[1-[(2-fluoro-4-phenylphenyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(2-fluoro-4-phenylphenyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[(2-fluoro-4-phenylphenyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3Cc3ccc(-c4ccccc4)cc3F)n2)c1.
What is the InChIKey of ethyl 1-[1-[(2-fluoro-4-phenylphenyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is MZCLWKYQTCLWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O3/c1-3-35-24(33)19-12-27-32(15-19)25-29-21-13-28-31(22(21)23(30-25)34-2)14-18-10-9-17(11-20(18)26)16-7-5-4-6-8-16/h4-13,15H,3,14H2,1-2H3.
What are the key properties of ethyl 1-[1-[(2-fluoro-4-phenylphenyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[1-[(2-fluoro-4-phenylphenyl)methyl]-7-methoxypyrazolo[4,5-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-[1-[(2-fluoro-4-phenylphenyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 118323852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).