ethyl 1-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

C25H28FN7O3 — CID 118323867

IUPACethyl 1-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3CC3CCN(Cc4ccc(F)cc4)CC3)n2)c1
InChIInChI=1S/C25H28FN7O3/c1-3-36-24(34)19-12-27-33(16-19)25-29-21-13-28-32(22(21)23(30-25)35-2)15-18-8-10-31(11-9-18)14-17-4-6-20(26)7-5-17/h4-7,12-13,16,18H,3,8-11,14-15H2,1-2H3
InChIKeyCICWBJRFUIAKFA-UHFFFAOYSA-N
MW493.54 g/mol
LogP3.25
Rot. Bonds8

About ethyl 1-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

ethyl 1-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 118323867) has the molecular formula C25H28FN7O3 and a molecular weight of 493.54 g/mol. Its IUPAC name is ethyl 1-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID118323867
Molecular FormulaC25H28FN7O3
Molecular Weight493.54 g/mol
Exact Mass493.22
IUPAC Nameethyl 1-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3CC3CCN(Cc4ccc(F)cc4)CC3)n2)c1
InChIInChI=1S/C25H28FN7O3/c1-3-36-24(34)19-12-27-33(16-19)25-29-21-13-28-32(22(21)23(30-25)35-2)15-18-8-10-31(11-9-18)14-17-4-6-20(26)7-5-17/h4-7,12-13,16,18H,3,8-11,14-15H2,1-2H3
InChIKeyCICWBJRFUIAKFA-UHFFFAOYSA-N
XLogP3.25
TPSA100.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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-(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)-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-(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
3-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)-7-(pyridin-3-yl)pyrazolo[1,5-d][1,2,4]triazine
CID 18406910
7-(2-Fluorophenyl)-2-(2-methyl-2H-[1,2,4]triazol-3-ylmethoxy)-3-(pyridin-2-yl)pyrazolo[1,5-d][1,2,4]triazine
CID 18406914
3-(2-Fluorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-7-pyrazin-1-ium-1-ylpyrazolo[1,5-d][1,2,4]triazine
CID 44413421
2-amino-6-fluoro-N-[5-methoxy-4-[3-(2-methoxyethyl)imidazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134335678
N-[(3S,4R)-3-fluorooxan-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170641978
7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)-3-(pyrimidin-5-yl)pyrazolo[1,5-d][1,2,4]triazine
CID 44413434
N-(4-methoxy-7-morpholin-4-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1-methylpyrazole-4-carboxamide
CID 162675072
US10526336, Example 98
CID 121439328

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 118323867) is ethyl 1-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3CC3CCN(Cc4ccc(F)cc4)CC3)n2)c1.
What is the InChIKey of ethyl 1-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is CICWBJRFUIAKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O3/c1-3-36-24(34)19-12-27-33(16-19)25-29-21-13-28-32(22(21)23(30-25)35-2)15-18-8-10-31(11-9-18)14-17-4-6-20(26)7-5-17/h4-7,12-13,16,18H,3,8-11,14-15H2,1-2H3.
What are the key properties of ethyl 1-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 493.54 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 118323867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).