ethyl 1-[3-fluoro-7-methoxy-1-(spiro[2.5]octan-6-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

C21H25FN6O3 — CID 123536489

IUPACethyl 1-[3-fluoro-7-methoxy-1-(spiro[2.5]octan-6-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(F)nn3CC2CCC3(CC2)CC3)c1
InChIInChI=1S/C21H25FN6O3/c1-3-31-19(29)14-10-23-28(12-14)20-24-15-16(18(25-20)30-2)27(26-17(15)22)11-13-4-6-21(7-5-13)8-9-21/h10,12-13H,3-9,11H2,1-2H3
InChIKeyOLKIQFASNSGBNV-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.31
Rot. Bonds6

About ethyl 1-[3-fluoro-7-methoxy-1-(spiro[2.5]octan-6-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

ethyl 1-[3-fluoro-7-methoxy-1-(spiro[2.5]octan-6-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 123536489) has the molecular formula C21H25FN6O3 and a molecular weight of 428.47 g/mol. Its IUPAC name is ethyl 1-[3-fluoro-7-methoxy-1-(spiro[2.5]octan-6-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-fluoro-7-methoxy-1-(spiro[2.5]octan-6-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID123536489
Molecular FormulaC21H25FN6O3
Molecular Weight428.47 g/mol
Exact Mass428.20
IUPAC Nameethyl 1-[3-fluoro-7-methoxy-1-(spiro[2.5]octan-6-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(F)nn3CC2CCC3(CC2)CC3)c1
InChIInChI=1S/C21H25FN6O3/c1-3-31-19(29)14-10-23-28(12-14)20-24-15-16(18(25-20)30-2)27(26-17(15)22)11-13-4-6-21(7-5-13)8-9-21/h10,12-13H,3-9,11H2,1-2H3
InChIKeyOLKIQFASNSGBNV-UHFFFAOYSA-N
XLogP3.31
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[3-fluoro-7-methoxy-1-(spiro[2.5]octan-6-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[7-methoxy-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323850
ethyl 1-{1-[(3-fluorobiphenyl-4-yl)methyl]-7-methoxy-1H-pyrazolo[4,3-d]pyrimidin-5-yl}-1H-pyrazole-4-carboxylate
CID 118323852
Ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-(trifluoromethyl)pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323855
Ethyl 1-[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323867
ethyl 1-{2-[(3-fluorobiphenyl-4-yl)methyl]-7-methoxy-2H-pyrazolo[4,3-d]pyrimidin-5-yl}-1H-pyrazole-4-carboxylate
CID 118323887
ethyl 1-(3-fluoro-7-methoxy-2H-pyrazolo[4,3-d]pyrimidin-5-yl)pyrazole-4-carboxylate
CID 118323891
ethyl 1-[3-iodo-7-methoxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323897
ethyl 1-[3-cyclopropyl-1-[(1S)-1-(3-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123137502
ethyl 1-[3-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123138004
Ethyl 1-[1-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]pyridin-3-yl]methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123139011
ethyl 1-[3-cyclopropyl-7-methoxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123142026
ethyl 1-[7-methoxy-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123145402

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-fluoro-7-methoxy-1-(spiro[2.5]octan-6-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-fluoro-7-methoxy-1-(spiro[2.5]octan-6-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 123536489) is ethyl 1-[3-fluoro-7-methoxy-1-(spiro[2.5]octan-6-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-fluoro-7-methoxy-1-(spiro[2.5]octan-6-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-fluoro-7-methoxy-1-(spiro[2.5]octan-6-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(F)nn3CC2CCC3(CC2)CC3)c1.
What is the InChIKey of ethyl 1-[3-fluoro-7-methoxy-1-(spiro[2.5]octan-6-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is OLKIQFASNSGBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O3/c1-3-31-19(29)14-10-23-28(12-14)20-24-15-16(18(25-20)30-2)27(26-17(15)22)11-13-4-6-21(7-5-13)8-9-21/h10,12-13H,3-9,11H2,1-2H3.
What are the key properties of ethyl 1-[3-fluoro-7-methoxy-1-(spiro[2.5]octan-6-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[3-fluoro-7-methoxy-1-(spiro[2.5]octan-6-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 428.47 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-fluoro-7-methoxy-1-(spiro[2.5]octan-6-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 123536489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).