1-ethyl-3-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

C25H28FN7O3 — CID 118323925

IUPAC1-ethyl-3-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)c(-c2nc(OC)c3c(cnn3CC3CCN(Cc4ccc(F)cc4)CC3)n2)n1
InChIInChI=1S/C25H28FN7O3/c1-3-32-15-19(25(34)35)21(30-32)23-28-20-12-27-33(22(20)24(29-23)36-2)14-17-8-10-31(11-9-17)13-16-4-6-18(26)7-5-16/h4-7,12,15,17H,3,8-11,13-14H2,1-2H3,(H,34,35)
InChIKeyRYHWSDXPYIKUEX-UHFFFAOYSA-N
MW493.54 g/mol
LogP3.47
Rot. Bonds8

About 1-ethyl-3-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

1-ethyl-3-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 118323925) has the molecular formula C25H28FN7O3 and a molecular weight of 493.54 g/mol. Its IUPAC name is 1-ethyl-3-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID118323925
Molecular FormulaC25H28FN7O3
Molecular Weight493.54 g/mol
Exact Mass493.22
IUPAC Name1-ethyl-3-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)c(-c2nc(OC)c3c(cnn3CC3CCN(Cc4ccc(F)cc4)CC3)n2)n1
InChIInChI=1S/C25H28FN7O3/c1-3-32-15-19(25(34)35)21(30-32)23-28-20-12-27-33(22(20)24(29-23)36-2)14-17-8-10-31(11-9-17)13-16-4-6-18(26)7-5-16/h4-7,12,15,17H,3,8-11,13-14H2,1-2H3,(H,34,35)
InChIKeyRYHWSDXPYIKUEX-UHFFFAOYSA-N
XLogP3.47
TPSA111.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-ethyl-3-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 118323925) is 1-ethyl-3-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-3-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-ethyl-3-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is CCn1cc(C(=O)O)c(-c2nc(OC)c3c(cnn3CC3CCN(Cc4ccc(F)cc4)CC3)n2)n1.
What is the InChIKey of 1-ethyl-3-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is RYHWSDXPYIKUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O3/c1-3-32-15-19(25(34)35)21(30-32)23-28-20-12-27-33(22(20)24(29-23)36-2)14-17-8-10-31(11-9-17)13-16-4-6-18(26)7-5-16/h4-7,12,15,17H,3,8-11,13-14H2,1-2H3,(H,34,35).
What are the key properties of 1-ethyl-3-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-ethyl-3-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 493.54 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 118323925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).