ethyl 1-[1-[3-(4-chlorophenoxy)propyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

C21H21ClN6O4 — CID 123791537

IUPACethyl 1-[1-[3-(4-chlorophenoxy)propyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3CCCOc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C21H21ClN6O4/c1-3-31-20(29)14-11-23-28(13-14)21-25-17-12-24-27(18(17)19(26-21)30-2)9-4-10-32-16-7-5-15(22)6-8-16/h5-8,11-13H,3-4,9-10H2,1-2H3
InChIKeyMYODESXSRVQFED-UHFFFAOYSA-N
MW456.89 g/mol
LogP3.32
Rot. Bonds9

About ethyl 1-[1-[3-(4-chlorophenoxy)propyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

ethyl 1-[1-[3-(4-chlorophenoxy)propyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 123791537) has the molecular formula C21H21ClN6O4 and a molecular weight of 456.89 g/mol. Its IUPAC name is ethyl 1-[1-[3-(4-chlorophenoxy)propyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[3-(4-chlorophenoxy)propyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID123791537
Molecular FormulaC21H21ClN6O4
Molecular Weight456.89 g/mol
Exact Mass456.13
IUPAC Nameethyl 1-[1-[3-(4-chlorophenoxy)propyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3CCCOc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C21H21ClN6O4/c1-3-31-20(29)14-11-23-28(13-14)21-25-17-12-24-27(18(17)19(26-21)30-2)9-4-10-32-16-7-5-15(22)6-8-16/h5-8,11-13H,3-4,9-10H2,1-2H3
InChIKeyMYODESXSRVQFED-UHFFFAOYSA-N
XLogP3.32
TPSA106.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 1-[1-[3-(4-chlorophenoxy)propyl]-7-methoxypyrazolo[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-1-(2-phenoxyethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123949204
ethyl 1-[7-methoxy-1-[2-(4-phenylphenoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123861116
ethyl 1-[1-[2-(4-chlorophenoxy)-2-methylpropyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123965546
ethyl 1-[7-methoxy-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123326315
ethyl 1-[7-methoxy-1-[[4-(2-methylphenyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123156177
ethyl 1-[1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123780809
ethyl 1-[1-(1-adamantylmethyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123835114
ethyl 1-[7-methoxy-1-[2-methyl-1-(4-methylphenyl)propyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123902523
ethyl 1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123778122
ethyl 1-[1-[(2S)-hexan-2-yl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123441968
ethyl 1-[1-[1-(4-fluoro-3-methylphenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123363791
tert-butyl 4-[[5-(4-ethoxycarbonylpyrazol-1-yl)-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate
CID 118323913

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[3-(4-chlorophenoxy)propyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-[3-(4-chlorophenoxy)propyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 123791537) is ethyl 1-[1-[3-(4-chlorophenoxy)propyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[3-(4-chlorophenoxy)propyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[3-(4-chlorophenoxy)propyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3CCCOc3ccc(Cl)cc3)n2)c1.
What is the InChIKey of ethyl 1-[1-[3-(4-chlorophenoxy)propyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is MYODESXSRVQFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O4/c1-3-31-20(29)14-11-23-28(13-14)21-25-17-12-24-27(18(17)19(26-21)30-2)9-4-10-32-16-7-5-15(22)6-8-16/h5-8,11-13H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 1-[1-[3-(4-chlorophenoxy)propyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[1-[3-(4-chlorophenoxy)propyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 456.89 g/mol, XLogP of 3.32, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[3-(4-chlorophenoxy)propyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 123791537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).