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

C20H18Cl2N6O3 — CID 123299343

IUPACethyl 1-[1-[1-(3,5-dichlorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3C(C)c3cc(Cl)cc(Cl)c3)n2)c1
InChIInChI=1S/C20H18Cl2N6O3/c1-4-31-19(29)13-8-23-27(10-13)20-25-16-9-24-28(17(16)18(26-20)30-3)11(2)12-5-14(21)7-15(22)6-12/h5-11H,4H2,1-3H3
InChIKeyUZKITMZCMJZLKL-UHFFFAOYSA-N
MW461.31 g/mol
LogP4.11
Rot. Bonds6

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

ethyl 1-[1-[1-(3,5-dichlorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 123299343) has the molecular formula C20H18Cl2N6O3 and a molecular weight of 461.31 g/mol. Its IUPAC name is ethyl 1-[1-[1-(3,5-dichlorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[1-(3,5-dichlorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID123299343
Molecular FormulaC20H18Cl2N6O3
Molecular Weight461.31 g/mol
Exact Mass460.08
IUPAC Nameethyl 1-[1-[1-(3,5-dichlorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3C(C)c3cc(Cl)cc(Cl)c3)n2)c1
InChIInChI=1S/C20H18Cl2N6O3/c1-4-31-19(29)13-8-23-27(10-13)20-25-16-9-24-28(17(16)18(26-20)30-3)11(2)12-5-14(21)7-15(22)6-12/h5-11H,4H2,1-3H3
InChIKeyUZKITMZCMJZLKL-UHFFFAOYSA-N
XLogP4.11
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

Ethyl 1-[7-methoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323862
Ethyl 1-[7-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323874
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-[2-(4-chloro-2-fluorobenzyl)-7-methoxy-2H-pyrazolo[4,3-d]pyrimidin-5-yl]-1H-pyrazole-4-carboxylate
CID 118323856
Ethyl 1-[7-methoxy-1-[[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323860
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-[1-(4-bromo-2-fluorobenzyl)-7-methoxy-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1H-pyrazole-4-carboxylate
CID 118323870
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-iodo-7-methoxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323897
Ethyl 1-[7-methoxy-2-[[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323920

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[1-(3,5-dichlorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-[1-(3,5-dichlorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 123299343) is ethyl 1-[1-[1-(3,5-dichlorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[1-(3,5-dichlorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[1-(3,5-dichlorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3C(C)c3cc(Cl)cc(Cl)c3)n2)c1.
What is the InChIKey of ethyl 1-[1-[1-(3,5-dichlorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is UZKITMZCMJZLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N6O3/c1-4-31-19(29)13-8-23-27(10-13)20-25-16-9-24-28(17(16)18(26-20)30-3)11(2)12-5-14(21)7-15(22)6-12/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 1-[1-[1-(3,5-dichlorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[1-[1-(3,5-dichlorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 461.31 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[1-(3,5-dichlorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 123299343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).